Molecule SMILES: O=CC(CC#C)C1CN1
Rotational constants A, B, C (GHz): 2.52194, 1.07028, 0.81207
Dipole moment mu (Debye): 1.3013
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1398.8121
Zero-point vibrational energy (Hartree): 0.144947
Internal energy at 0 K (Hartree): -401.888502
Internal energy at 298.15 K (Hartree): -401.878766
Enthalpy at 298.15 K (Hartree): -401.877821
Free energy at 298.15 K (Hartree): -401.924478
Heat capacity at 298.15 K (cal/mol K): 34.27
Atomization energy at 0 K (kcal/mol): -1763.4264193091
Atomization energy at 298.15 K (kcal/mol): -1773.3153336401
Atomization enthalpy at 298.15 K (kcal/mol): -1783.390618144
Atomization free energy at 298.15 K (kcal/mol): -1643.1241588831