Molecule SMILES: CC(C)(C1CC1)C1CO1
Rotational constants A, B, C (GHz): 2.52205, 1.26808, 1.07034
Dipole moment mu (Debye): 1.6289
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 1263.8682
Zero-point vibrational energy (Hartree): 0.203881
Internal energy at 0 K (Hartree): -388.255906
Internal energy at 298.15 K (Hartree): -388.245988
Enthalpy at 298.15 K (Hartree): -388.245043
Free energy at 298.15 K (Hartree): -388.290792
Heat capacity at 298.15 K (cal/mol K): 37.715
Atomization energy at 0 K (kcal/mol): -2141.894667461
Atomization energy at 298.15 K (kcal/mol): -2156.1127663831
Atomization enthalpy at 298.15 K (kcal/mol): -2169.153030912
Atomization free energy at 298.15 K (kcal/mol): -1987.7891247141