Molecule SMILES: CC1OC(C)C1C1CC1
Rotational constants A, B, C (GHz): 2.15633, 1.39956, 0.97172
Dipole moment mu (Debye): 1.6579
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1315.5445
Zero-point vibrational energy (Hartree): 0.204874
Internal energy at 0 K (Hartree): -388.26945
Internal energy at 298.15 K (Hartree): -388.259693
Enthalpy at 298.15 K (Hartree): -388.258748
Free energy at 298.15 K (Hartree): -388.304687
Heat capacity at 298.15 K (cal/mol K): 36.493
Atomization energy at 0 K (kcal/mol): -2150.3936493571
Atomization energy at 298.15 K (kcal/mol): -2164.7127772281
Atomization enthalpy at 298.15 K (kcal/mol): -2177.753041757
Atomization free energy at 298.15 K (kcal/mol): -1996.508362269