Molecule SMILES: CC1(C)OCC1CC=O
Rotational constants A, B, C (GHz): 3.02584, 0.90322, 0.84501
Dipole moment mu (Debye): 1.4232
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1460.178
Zero-point vibrational energy (Hartree): 0.179253
Internal energy at 0 K (Hartree): -424.225991
Internal energy at 298.15 K (Hartree): -424.215844
Enthalpy at 298.15 K (Hartree): -424.2149
Free energy at 298.15 K (Hartree): -424.262058
Heat capacity at 298.15 K (cal/mol K): 36.316
Atomization energy at 0 K (kcal/mol): -1986.7895028771
Atomization energy at 298.15 K (kcal/mol): -1999.086169241
Atomization enthalpy at 298.15 K (kcal/mol): -2010.941069269
Atomization free energy at 298.15 K (kcal/mol): -1846.5399863591