Molecule SMILES: CC(C)(C)C12CC1CO2
Rotational constants A, B, C (GHz): 2.60008, 1.3833, 1.25669
Dipole moment mu (Debye): 1.4713
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1169.7157
Zero-point vibrational energy (Hartree): 0.203789
Internal energy at 0 K (Hartree): -388.259783
Internal energy at 298.15 K (Hartree): -388.25014
Enthalpy at 298.15 K (Hartree): -388.249196
Free energy at 298.15 K (Hartree): -388.293573
Heat capacity at 298.15 K (cal/mol K): 37.691
Atomization energy at 0 K (kcal/mol): -2144.3275198541
Atomization energy at 298.15 K (kcal/mol): -2158.7181837511
Atomization enthalpy at 298.15 K (kcal/mol): -2171.759075789
Atomization free energy at 298.15 K (kcal/mol): -1989.5342272431