Molecule SMILES: CC1=C(C)C2(O)CC2C1
Rotational constants A, B, C (GHz): 2.38442, 1.58227, 1.10296
Dipole moment mu (Debye): 1.2928
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1178.7199
Zero-point vibrational energy (Hartree): 0.181221
Internal energy at 0 K (Hartree): -387.100706
Internal energy at 298.15 K (Hartree): -387.091338
Enthalpy at 298.15 K (Hartree): -387.090394
Free energy at 298.15 K (Hartree): -387.13409
Heat capacity at 298.15 K (cal/mol K): 36.143
Atomization energy at 0 K (kcal/mol): -2044.8478905751
Atomization energy at 298.15 K (kcal/mol): -2057.6340139591
Atomization enthalpy at 298.15 K (kcal/mol): -2069.488913987
Atomization free energy at 298.15 K (kcal/mol): -1903.1707910821