Molecule SMILES: CC(C)C1C2CC1C2O
Rotational constants A, B, C (GHz): 2.73411, 1.06662, 1.03322
Dipole moment mu (Debye): 1.6259
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1343.6766
Zero-point vibrational energy (Hartree): 0.205183
Internal energy at 0 K (Hartree): -388.241111
Internal energy at 298.15 K (Hartree): -388.23171
Enthalpy at 298.15 K (Hartree): -388.230766
Free energy at 298.15 K (Hartree): -388.275175
Heat capacity at 298.15 K (cal/mol K): 36.634
Atomization energy at 0 K (kcal/mol): -2132.6106718061
Atomization energy at 298.15 K (kcal/mol): -2147.1531928811
Atomization enthalpy at 298.15 K (kcal/mol): -2160.194084919
Atomization free energy at 298.15 K (kcal/mol): -1977.9893166611