Molecule SMILES: CC1OC1C1CC(C)C1
Rotational constants A, B, C (GHz): 4.19567, 0.79322, 0.73412
Dipole moment mu (Debye): 1.8388
Isotropic polarizability alpha (Bohr^3): 87.29
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3372
Electronic spatial extent r2 (Bohr^2): 1653.946
Zero-point vibrational energy (Hartree): 0.204589
Internal energy at 0 K (Hartree): -388.270799
Internal energy at 298.15 K (Hartree): -388.261019
Enthalpy at 298.15 K (Hartree): -388.260074
Free energy at 298.15 K (Hartree): -388.306178
Heat capacity at 298.15 K (cal/mol K): 36.476
Atomization energy at 0 K (kcal/mol): -2151.2401589981
Atomization energy at 298.15 K (kcal/mol): -2165.544854162
Atomization enthalpy at 298.15 K (kcal/mol): -2178.585118691
Atomization free energy at 298.15 K (kcal/mol): -1997.443978188