Molecule SMILES: CC1=C(CO)C2CC2C1
Rotational constants A, B, C (GHz): 2.60031, 1.37627, 0.98154
Dipole moment mu (Debye): 1.4222
Isotropic polarizability alpha (Bohr^3): 85.91
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1252.9283
Zero-point vibrational energy (Hartree): 0.182438
Internal energy at 0 K (Hartree): -387.089577
Internal energy at 298.15 K (Hartree): -387.080387
Enthalpy at 298.15 K (Hartree): -387.079443
Free energy at 298.15 K (Hartree): -387.123678
Heat capacity at 298.15 K (cal/mol K): 34.737
Atomization energy at 0 K (kcal/mol): -2037.8643429141
Atomization energy at 298.15 K (kcal/mol): -2050.7621629
Atomization enthalpy at 298.15 K (kcal/mol): -2062.617062928
Atomization free energy at 298.15 K (kcal/mol): -1896.637167374