Molecule SMILES: CC12CC1C1OC21C=O
Rotational constants A, B, C (GHz): 2.94472, 1.51149, 1.15221
Dipole moment mu (Debye): 4.1168
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1069.2451
Zero-point vibrational energy (Hartree): 0.133472
Internal energy at 0 K (Hartree): -421.756752
Internal energy at 298.15 K (Hartree): -421.748632
Enthalpy at 298.15 K (Hartree): -421.747687
Free energy at 298.15 K (Hartree): -421.789277
Heat capacity at 298.15 K (cal/mol K): 30.993
Atomization energy at 0 K (kcal/mol): -1693.0230470541
Atomization energy at 298.15 K (kcal/mol): -1703.0374631851
Atomization enthalpy at 298.15 K (kcal/mol): -1712.519751684
Atomization free energy at 298.15 K (kcal/mol): -1577.2928172021