Molecule SMILES: O=C1CN2CC1C2C#C
Rotational constants A, B, C (GHz): 4.09895, 1.19955, 1.11672
Dipole moment mu (Debye): 1.7811
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1093.5648
Zero-point vibrational energy (Hartree): 0.124733
Internal energy at 0 K (Hartree): -400.685878
Internal energy at 298.15 K (Hartree): -400.678558
Enthalpy at 298.15 K (Hartree): -400.677614
Free energy at 298.15 K (Hartree): -400.717572
Heat capacity at 298.15 K (cal/mol K): 28.983
Atomization energy at 0 K (kcal/mol): -1636.620655607
Atomization energy at 298.15 K (kcal/mol): -1646.2485261941
Atomization enthalpy at 298.15 K (kcal/mol): -1655.138446197
Atomization free energy at 298.15 K (kcal/mol): -1527.0023634151