Molecule SMILES: OC12CC(C1)C2
Rotational constants A, B, C (GHz): 6.11821, 3.56308, 3.551
Dipole moment mu (Debye): 1.329
Isotropic polarizability alpha (Bohr^3): 53.49
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3397
Electronic spatial extent r2 (Bohr^2): 476.4978
Zero-point vibrational energy (Hartree): 0.120826
Internal energy at 0 K (Hartree): -270.382725
Internal energy at 298.15 K (Hartree): -270.377533
Enthalpy at 298.15 K (Hartree): -270.376589
Free energy at 298.15 K (Hartree): -270.410876
Heat capacity at 298.15 K (cal/mol K): 20.67
Atomization energy at 0 K (kcal/mol): -1306.537743918
Atomization energy at 298.15 K (kcal/mol): -1315.722593151
Atomization enthalpy at 298.15 K (kcal/mol): -1323.428403671
Atomization free energy at 298.15 K (kcal/mol): -1215.700168587