Molecule SMILES: CC12CC1OC(=O)C=C2
Rotational constants A, B, C (GHz): 3.62774, 1.34218, 1.12682
Dipole moment mu (Debye): 5.0335
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1093.5019
Zero-point vibrational energy (Hartree): 0.136312
Internal energy at 0 K (Hartree): -421.860556
Internal energy at 298.15 K (Hartree): -421.852815
Enthalpy at 298.15 K (Hartree): -421.851871
Free energy at 298.15 K (Hartree): -421.892649
Heat capacity at 298.15 K (cal/mol K): 30.079
Atomization energy at 0 K (kcal/mol): -1758.16099129
Atomization energy at 298.15 K (kcal/mol): -1768.4132333321
Atomization enthalpy at 298.15 K (kcal/mol): -1777.8961493401
Atomization free energy at 298.15 K (kcal/mol): -1642.15967755