Molecule SMILES: CC(C)(O)C1CC1C=O
Rotational constants A, B, C (GHz): 2.66199, 1.12558, 0.98277
Dipole moment mu (Debye): 4.553
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1305.6301
Zero-point vibrational energy (Hartree): 0.179299
Internal energy at 0 K (Hartree): -424.23058
Internal energy at 298.15 K (Hartree): -424.220441
Enthalpy at 298.15 K (Hartree): -424.219497
Free energy at 298.15 K (Hartree): -424.265335
Heat capacity at 298.15 K (cal/mol K): 38.074
Atomization energy at 0 K (kcal/mol): -1989.669141678
Atomization energy at 298.15 K (kcal/mol): -2001.970828114
Atomization enthalpy at 298.15 K (kcal/mol): -2013.825728142
Atomization free energy at 298.15 K (kcal/mol): -1848.596333352