Molecule SMILES: O=CC1CN2C(C#C)C12
Rotational constants A, B, C (GHz): 2.11863, 1.87637, 1.29313
Dipole moment mu (Debye): 1.6579
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1003.1016
Zero-point vibrational energy (Hartree): 0.122499
Internal energy at 0 K (Hartree): -400.665236
Internal energy at 298.15 K (Hartree): -400.656987
Enthalpy at 298.15 K (Hartree): -400.656043
Free energy at 298.15 K (Hartree): -400.698443
Heat capacity at 298.15 K (cal/mol K): 30.449
Atomization energy at 0 K (kcal/mol): -1623.667614829
Atomization energy at 298.15 K (kcal/mol): -1632.7125295551
Atomization enthalpy at 298.15 K (kcal/mol): -1641.602449558
Atomization free energy at 298.15 K (kcal/mol): -1514.9987437541