Molecule SMILES: CC1(C)COC1C=O
Rotational constants A, B, C (GHz): 3.18503, 1.70466, 1.45528
Dipole moment mu (Debye): 3.76
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 941.682
Zero-point vibrational energy (Hartree): 0.151254
Internal energy at 0 K (Hartree): -384.930666
Internal energy at 298.15 K (Hartree): -384.922037
Enthalpy at 298.15 K (Hartree): -384.921093
Free energy at 298.15 K (Hartree): -384.964109
Heat capacity at 298.15 K (cal/mol K): 31.038
Atomization energy at 0 K (kcal/mol): -1705.661078314
Atomization energy at 298.15 K (kcal/mol): -1716.244017599
Atomization enthalpy at 298.15 K (kcal/mol): -1726.320557121
Atomization free energy at 298.15 K (kcal/mol): -1586.2630583571