Molecule SMILES: CC(C)(O)C12CC(C1)C2
Rotational constants A, B, C (GHz): 2.70663, 1.29587, 1.28094
Dipole moment mu (Debye): 1.3073
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1168.4093
Zero-point vibrational energy (Hartree): 0.204622
Internal energy at 0 K (Hartree): -388.250249
Internal energy at 298.15 K (Hartree): -388.240869
Enthalpy at 298.15 K (Hartree): -388.239925
Free energy at 298.15 K (Hartree): -388.283935
Heat capacity at 298.15 K (cal/mol K): 37.175
Atomization energy at 0 K (kcal/mol): -2138.344849048
Atomization energy at 298.15 K (kcal/mol): -2152.900547812
Atomization enthalpy at 298.15 K (kcal/mol): -2165.94143985
Atomization free energy at 298.15 K (kcal/mol): -1983.486295501