Molecule SMILES: CC12OC(=O)C1CC=C2
Rotational constants A, B, C (GHz): 2.36532, 1.85555, 1.31269
Dipole moment mu (Debye): 4.3595
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1001.8349
Zero-point vibrational energy (Hartree): 0.136547
Internal energy at 0 K (Hartree): -421.875595
Internal energy at 298.15 K (Hartree): -421.868025
Enthalpy at 298.15 K (Hartree): -421.867081
Free energy at 298.15 K (Hartree): -421.907524
Heat capacity at 298.15 K (cal/mol K): 29.405
Atomization energy at 0 K (kcal/mol): -1767.598099141
Atomization energy at 298.15 K (kcal/mol): -1777.957645222
Atomization enthalpy at 298.15 K (kcal/mol): -1787.44056123
Atomization free energy at 298.15 K (kcal/mol): -1651.493873925