Molecule SMILES: COC1CC1C#CC=O
Rotational constants A, B, C (GHz): 3.03296, 0.80439, 0.68102
Dipole moment mu (Debye): 4.3438
Isotropic polarizability alpha (Bohr^3): 85.0
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1620.9308
Zero-point vibrational energy (Hartree): 0.133116
Internal energy at 0 K (Hartree): -421.776549
Internal energy at 298.15 K (Hartree): -421.766863
Enthalpy at 298.15 K (Hartree): -421.765919
Free energy at 298.15 K (Hartree): -421.812453
Heat capacity at 298.15 K (cal/mol K): 33.17
Atomization energy at 0 K (kcal/mol): -1705.4458427271
Atomization energy at 298.15 K (kcal/mol): -1714.477579764
Atomization enthalpy at 298.15 K (kcal/mol): -1723.960495772
Atomization free energy at 298.15 K (kcal/mol): -1591.8359657861