Molecule SMILES: CC1CC(CO1)OC=O
Rotational constants A, B, C (GHz): 4.18811, 0.83017, 0.76005
Dipole moment mu (Debye): 3.332
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1510.6407
Zero-point vibrational energy (Hartree): 0.15827
Internal energy at 0 K (Hartree): -460.195503
Internal energy at 298.15 K (Hartree): -460.186334
Enthalpy at 298.15 K (Hartree): -460.18539
Free energy at 298.15 K (Hartree): -460.231293
Heat capacity at 298.15 K (cal/mol K): 32.4
Atomization energy at 0 K (kcal/mol): -1831.3247756361
Atomization energy at 298.15 K (kcal/mol): -1842.457412805
Atomization enthalpy at 298.15 K (kcal/mol): -1853.1263208231
Atomization free energy at 298.15 K (kcal/mol): -1704.0163772251