Molecule SMILES: COCC1CC1(C)C
Rotational constants A, B, C (GHz): 4.5736, 0.97436, 0.91632
Dipole moment mu (Debye): 1.038
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1387.0003
Zero-point vibrational energy (Hartree): 0.197918
Internal energy at 0 K (Hartree): -350.187989
Internal energy at 298.15 K (Hartree): -350.178066
Enthalpy at 298.15 K (Hartree): -350.177122
Free energy at 298.15 K (Hartree): -350.222749
Heat capacity at 298.15 K (cal/mol K): 35.838
Atomization energy at 0 K (kcal/mol): -2003.1241896561
Atomization energy at 298.15 K (kcal/mol): -2016.44997078
Atomization enthalpy at 298.15 K (kcal/mol): -2028.898494322
Atomization free energy at 298.15 K (kcal/mol): -1858.06669918