Molecule SMILES: CC(C)C1CC(O)C=C1
Rotational constants A, B, C (GHz): 3.23466, 0.96547, 0.80201
Dipole moment mu (Debye): 1.7093
Isotropic polarizability alpha (Bohr^3): 87.66
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1502.2711
Zero-point vibrational energy (Hartree): 0.205373
Internal energy at 0 K (Hartree): -388.307916
Internal energy at 298.15 K (Hartree): -388.298127
Enthalpy at 298.15 K (Hartree): -388.297183
Free energy at 298.15 K (Hartree): -388.342675
Heat capacity at 298.15 K (cal/mol K): 37.408
Atomization energy at 0 K (kcal/mol): -2174.531410551
Atomization energy at 298.15 K (kcal/mol): -2188.8304581341
Atomization enthalpy at 298.15 K (kcal/mol): -2201.871350172
Atomization free energy at 298.15 K (kcal/mol): -2020.3461741611