Molecule SMILES: COC1CC1(C=O)C#C
Rotational constants A, B, C (GHz): 2.24437, 1.31867, 1.1086
Dipole moment mu (Debye): 2.871
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1180.9581
Zero-point vibrational energy (Hartree): 0.131793
Internal energy at 0 K (Hartree): -421.775019
Internal energy at 298.15 K (Hartree): -421.765402
Enthalpy at 298.15 K (Hartree): -421.764458
Free energy at 298.15 K (Hartree): -421.809465
Heat capacity at 298.15 K (cal/mol K): 34.575
Atomization energy at 0 K (kcal/mol): -1704.4857539571
Atomization energy at 298.15 K (kcal/mol): -1713.5607891151
Atomization enthalpy at 298.15 K (kcal/mol): -1723.043705123
Atomization free energy at 298.15 K (kcal/mol): -1589.960968894