Molecule SMILES: CC1=C(C)C2CC2(O)C1
Rotational constants A, B, C (GHz): 2.64889, 1.36068, 1.03078
Dipole moment mu (Debye): 1.5084
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1237.7767
Zero-point vibrational energy (Hartree): 0.181208
Internal energy at 0 K (Hartree): -387.100647
Internal energy at 298.15 K (Hartree): -387.091358
Enthalpy at 298.15 K (Hartree): -387.090414
Free energy at 298.15 K (Hartree): -387.133976
Heat capacity at 298.15 K (cal/mol K): 36.054
Atomization energy at 0 K (kcal/mol): -2044.810867544
Atomization energy at 298.15 K (kcal/mol): -2057.6465641391
Atomization enthalpy at 298.15 K (kcal/mol): -2069.501464167
Atomization free energy at 298.15 K (kcal/mol): -1903.0992550561