Molecule SMILES: CC1(CC(C1)(C=O)O)C
Rotational constants A, B, C (GHz): 3.12561, 1.10197, 0.94893
Dipole moment mu (Debye): 2.5139
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1312.2598
Zero-point vibrational energy (Hartree): 0.179335
Internal energy at 0 K (Hartree): -424.237654
Internal energy at 298.15 K (Hartree): -424.227875
Enthalpy at 298.15 K (Hartree): -424.22693
Free energy at 298.15 K (Hartree): -424.272046
Heat capacity at 298.15 K (cal/mol K): 37.239
Atomization energy at 0 K (kcal/mol): -1994.1081403441
Atomization energy at 298.15 K (kcal/mol): -2006.63573002
Atomization enthalpy at 298.15 K (kcal/mol): -2018.490002539
Atomization free energy at 298.15 K (kcal/mol): -1852.807546251