Molecule SMILES: CC(C)C1CC1C1CO1
Rotational constants A, B, C (GHz): 2.76874, 1.05253, 0.9558
Dipole moment mu (Debye): 1.5964
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3437
Electronic spatial extent r2 (Bohr^2): 1393.6923
Zero-point vibrational energy (Hartree): 0.204422
Internal energy at 0 K (Hartree): -388.262014
Internal energy at 298.15 K (Hartree): -388.252113
Enthalpy at 298.15 K (Hartree): -388.251168
Free energy at 298.15 K (Hartree): -388.297017
Heat capacity at 298.15 K (cal/mol K): 37.06
Atomization energy at 0 K (kcal/mol): -2145.7274924331
Atomization energy at 298.15 K (kcal/mol): -2159.9562590081
Atomization enthalpy at 298.15 K (kcal/mol): -2172.996523537
Atomization free energy at 298.15 K (kcal/mol): -1991.6953682391