Molecule SMILES: CC1=C(C)C2(O)CC1C2
Rotational constants A, B, C (GHz): 2.36316, 1.68007, 1.17551
Dipole moment mu (Debye): 1.4575
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1132.9912
Zero-point vibrational energy (Hartree): 0.181444
Internal energy at 0 K (Hartree): -387.07445
Internal energy at 298.15 K (Hartree): -387.065305
Enthalpy at 298.15 K (Hartree): -387.06436
Free energy at 298.15 K (Hartree): -387.10763
Heat capacity at 298.15 K (cal/mol K): 35.444
Atomization energy at 0 K (kcal/mol): -2028.3720142711
Atomization energy at 298.15 K (kcal/mol): -2041.2980721621
Atomization enthalpy at 298.15 K (kcal/mol): -2053.152344681
Atomization free energy at 298.15 K (kcal/mol): -1886.566902942