Molecule SMILES: CC(C)CC12CC1CO2
Rotational constants A, B, C (GHz): 3.43178, 0.96524, 0.89924
Dipole moment mu (Debye): 1.4285
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1443.418
Zero-point vibrational energy (Hartree): 0.204495
Internal energy at 0 K (Hartree): -388.2582
Internal energy at 298.15 K (Hartree): -388.248546
Enthalpy at 298.15 K (Hartree): -388.247602
Free energy at 298.15 K (Hartree): -388.293131
Heat capacity at 298.15 K (cal/mol K): 36.577
Atomization energy at 0 K (kcal/mol): -2143.3341731071
Atomization energy at 298.15 K (kcal/mol): -2157.7179344051
Atomization enthalpy at 298.15 K (kcal/mol): -2170.758826443
Atomization free energy at 298.15 K (kcal/mol): -1989.2568682651