Molecule SMILES: COC12CC1C(=O)C=C2
Rotational constants A, B, C (GHz): 4.14449, 1.16497, 1.03666
Dipole moment mu (Debye): 4.1101
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1164.7285
Zero-point vibrational energy (Hartree): 0.135402
Internal energy at 0 K (Hartree): -421.826488
Internal energy at 298.15 K (Hartree): -421.818423
Enthalpy at 298.15 K (Hartree): -421.817479
Free energy at 298.15 K (Hartree): -421.859148
Heat capacity at 298.15 K (cal/mol K): 30.514
Atomization energy at 0 K (kcal/mol): -1736.7830146781
Atomization energy at 298.15 K (kcal/mol): -1746.831943804
Atomization enthalpy at 298.15 K (kcal/mol): -1756.314859812
Atomization free energy at 298.15 K (kcal/mol): -1621.1374985411