Molecule SMILES: CC1C(C)C1OCC=O
Rotational constants A, B, C (GHz): 3.11032, 0.81019, 0.75764
Dipole moment mu (Debye): 2.7272
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1592.0538
Zero-point vibrational energy (Hartree): 0.178716
Internal energy at 0 K (Hartree): -424.210475
Internal energy at 298.15 K (Hartree): -424.199845
Enthalpy at 298.15 K (Hartree): -424.198901
Free energy at 298.15 K (Hartree): -424.247409
Heat capacity at 298.15 K (cal/mol K): 36.927
Atomization energy at 0 K (kcal/mol): -1977.053073233
Atomization energy at 298.15 K (kcal/mol): -1989.04665275
Atomization enthalpy at 298.15 K (kcal/mol): -2000.901552778
Atomization free energy at 298.15 K (kcal/mol): -1837.3476070181