Molecule SMILES: CC1CC1CC(=O)CO
Rotational constants A, B, C (GHz): 4.14766, 0.70751, 0.65569
Dipole moment mu (Debye): 3.0241
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1756.8998
Zero-point vibrational energy (Hartree): 0.180039
Internal energy at 0 K (Hartree): -424.231863
Internal energy at 298.15 K (Hartree): -424.22164
Enthalpy at 298.15 K (Hartree): -424.220696
Free energy at 298.15 K (Hartree): -424.268672
Heat capacity at 298.15 K (cal/mol K): 36.648
Atomization energy at 0 K (kcal/mol): -1990.474235725
Atomization energy at 298.15 K (kcal/mol): -2002.7232114051
Atomization enthalpy at 298.15 K (kcal/mol): -2014.578111433
Atomization free energy at 298.15 K (kcal/mol): -1850.6903308851