Molecule SMILES: CC1OC2C1C(C)C2=O
Rotational constants A, B, C (GHz): 2.54125, 1.43496, 1.13776
Dipole moment mu (Debye): 3.7009
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1150.015
Zero-point vibrational energy (Hartree): 0.157929
Internal energy at 0 K (Hartree): -423.012036
Internal energy at 298.15 K (Hartree): -423.003283
Enthalpy at 298.15 K (Hartree): -423.002339
Free energy at 298.15 K (Hartree): -423.045682
Heat capacity at 298.15 K (cal/mol K): 32.593
Atomization energy at 0 K (kcal/mol): -1852.8734346961
Atomization energy at 298.15 K (kcal/mol): -1864.267743118
Atomization enthalpy at 298.15 K (kcal/mol): -1874.936651136
Atomization free energy at 298.15 K (kcal/mol): -1724.475680661