Molecule SMILES: O=CC1OC1CCC#C
Rotational constants A, B, C (GHz): 3.82898, 0.69269, 0.61798
Dipole moment mu (Debye): 2.2209
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1732.167
Zero-point vibrational energy (Hartree): 0.132328
Internal energy at 0 K (Hartree): -421.776387
Internal energy at 298.15 K (Hartree): -421.766861
Enthalpy at 298.15 K (Hartree): -421.765917
Free energy at 298.15 K (Hartree): -421.81209
Heat capacity at 298.15 K (cal/mol K): 33.476
Atomization energy at 0 K (kcal/mol): -1705.3441862691
Atomization energy at 298.15 K (kcal/mol): -1714.476324746
Atomization enthalpy at 298.15 K (kcal/mol): -1723.959240754
Atomization free energy at 298.15 K (kcal/mol): -1591.608180019