Molecule SMILES: CC#CC1(O)C2CC1C2
Rotational constants A, B, C (GHz): 3.5688, 1.0474, 0.90111
Dipole moment mu (Debye): 1.8517
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1356.2613
Zero-point vibrational energy (Hartree): 0.158157
Internal energy at 0 K (Hartree): -385.812365
Internal energy at 298.15 K (Hartree): -385.803304
Enthalpy at 298.15 K (Hartree): -385.80236
Free energy at 298.15 K (Hartree): -385.847419
Heat capacity at 298.15 K (cal/mol K): 33.698
Atomization energy at 0 K (kcal/mol): -1864.25393792
Atomization energy at 298.15 K (kcal/mol): -1875.4556010791
Atomization enthalpy at 298.15 K (kcal/mol): -1886.124509097
Atomization free energy at 298.15 K (kcal/mol): -1736.995740229