Molecule SMILES: CC1(C)C2CC1C21CO1
Rotational constants A, B, C (GHz): 3.11061, 1.47237, 1.16048
Dipole moment mu (Debye): 1.8452
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 1123.4227
Zero-point vibrational energy (Hartree): 0.181494
Internal energy at 0 K (Hartree): -387.01268
Internal energy at 298.15 K (Hartree): -387.004156
Enthalpy at 298.15 K (Hartree): -387.003212
Free energy at 298.15 K (Hartree): -387.045154
Heat capacity at 298.15 K (cal/mol K): 34.122
Atomization energy at 0 K (kcal/mol): -1989.6107833411
Atomization energy at 298.15 K (kcal/mol): -2002.9265243211
Atomization enthalpy at 298.15 K (kcal/mol): -2014.781424349
Atomization free energy at 298.15 K (kcal/mol): -1847.3626506581