Molecule SMILES: OC12CC1CC=C2C=O
Rotational constants A, B, C (GHz): 2.73696, 1.59548, 1.1675
Dipole moment mu (Debye): 3.4438
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0674
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 1055.1806
Zero-point vibrational energy (Hartree): 0.135781
Internal energy at 0 K (Hartree): -421.836802
Internal energy at 298.15 K (Hartree): -421.829038
Enthalpy at 298.15 K (Hartree): -421.828094
Free energy at 298.15 K (Hartree): -421.868811
Heat capacity at 298.15 K (cal/mol K): 30.458
Atomization energy at 0 K (kcal/mol): -1743.255142504
Atomization energy at 298.15 K (kcal/mol): -1753.4929518391
Atomization enthalpy at 298.15 K (kcal/mol): -1762.975867847
Atomization free energy at 298.15 K (kcal/mol): -1627.201118008