Molecule SMILES: COC1(CC(C)C1)C=O
Rotational constants A, B, C (GHz): 2.30875, 1.26707, 0.99922
Dipole moment mu (Debye): 1.6635
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1301.1483
Zero-point vibrational energy (Hartree): 0.179535
Internal energy at 0 K (Hartree): -424.220407
Internal energy at 298.15 K (Hartree): -424.210439
Enthalpy at 298.15 K (Hartree): -424.209495
Free energy at 298.15 K (Hartree): -424.255328
Heat capacity at 298.15 K (cal/mol K): 36.34
Atomization energy at 0 K (kcal/mol): -1983.2854926211
Atomization energy at 298.15 K (kcal/mol): -1995.694483096
Atomization enthalpy at 298.15 K (kcal/mol): -2007.549383124
Atomization free energy at 298.15 K (kcal/mol): -1842.316850789