Molecule SMILES: CC1CC(C1)OC(C)=O
Rotational constants A, B, C (GHz): 4.46344, 0.81651, 0.75458
Dipole moment mu (Debye): 1.8767
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1588.8738
Zero-point vibrational energy (Hartree): 0.18052
Internal energy at 0 K (Hartree): -424.263896
Internal energy at 298.15 K (Hartree): -424.253871
Enthalpy at 298.15 K (Hartree): -424.252927
Free energy at 298.15 K (Hartree): -424.300391
Heat capacity at 298.15 K (cal/mol K): 35.619
Atomization energy at 0 K (kcal/mol): -2010.5752315221
Atomization energy at 298.15 K (kcal/mol): -2022.9484539841
Atomization enthalpy at 298.15 K (kcal/mol): -2034.803354012
Atomization free energy at 298.15 K (kcal/mol): -1870.594288856