Molecule SMILES: CC12CC1C1(OC21)C=O
Rotational constants A, B, C (GHz): 3.83516, 1.15157, 1.12477
Dipole moment mu (Debye): 4.1263
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1145.2511
Zero-point vibrational energy (Hartree): 0.13326
Internal energy at 0 K (Hartree): -421.757455
Internal energy at 298.15 K (Hartree): -421.749251
Enthalpy at 298.15 K (Hartree): -421.748307
Free energy at 298.15 K (Hartree): -421.790159
Heat capacity at 298.15 K (cal/mol K): 31.103
Atomization energy at 0 K (kcal/mol): -1693.4641858811
Atomization energy at 298.15 K (kcal/mol): -1703.4258912561
Atomization enthalpy at 298.15 K (kcal/mol): -1712.9088072641
Atomization free energy at 298.15 K (kcal/mol): -1577.8462801401