Molecule SMILES: COC1CC1(C)C(C)=O
Rotational constants A, B, C (GHz): 2.52048, 1.10436, 1.03748
Dipole moment mu (Debye): 2.6212
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1316.1193
Zero-point vibrational energy (Hartree): 0.179015
Internal energy at 0 K (Hartree): -424.230079
Internal energy at 298.15 K (Hartree): -424.219656
Enthalpy at 298.15 K (Hartree): -424.218712
Free energy at 298.15 K (Hartree): -424.265565
Heat capacity at 298.15 K (cal/mol K): 37.688
Atomization energy at 0 K (kcal/mol): -1989.3547596691
Atomization energy at 298.15 K (kcal/mol): -2001.4782335491
Atomization enthalpy at 298.15 K (kcal/mol): -2013.333133577
Atomization free energy at 298.15 K (kcal/mol): -1848.740660422