Molecule SMILES: CC12CC1OC2CC=O
Rotational constants A, B, C (GHz): 3.4774, 0.96616, 0.8632
Dipole moment mu (Debye): 3.7637
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1377.406
Zero-point vibrational energy (Hartree): 0.156777
Internal energy at 0 K (Hartree): -422.994379
Internal energy at 298.15 K (Hartree): -422.985265
Enthalpy at 298.15 K (Hartree): -422.984321
Free energy at 298.15 K (Hartree): -423.029194
Heat capacity at 298.15 K (cal/mol K): 33.118
Atomization energy at 0 K (kcal/mol): -1841.7935082831
Atomization energy at 298.15 K (kcal/mol): -1852.9612859561
Atomization enthalpy at 298.15 K (kcal/mol): -1863.6301939741
Atomization free energy at 298.15 K (kcal/mol): -1714.129312269