Molecule SMILES: COC(=O)C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.71392, 1.12173, 1.00603
Dipole moment mu (Debye): 1.7925
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1247.7595
Zero-point vibrational energy (Hartree): 0.159423
Internal energy at 0 K (Hartree): -423.00885
Internal energy at 298.15 K (Hartree): -423.000238
Enthalpy at 298.15 K (Hartree): -422.999293
Free energy at 298.15 K (Hartree): -423.044579
Heat capacity at 298.15 K (cal/mol K): 31.304
Atomization energy at 0 K (kcal/mol): -1850.8741910221
Atomization energy at 298.15 K (kcal/mol): -1862.356978213
Atomization enthalpy at 298.15 K (kcal/mol): -1873.025258722
Atomization free energy at 298.15 K (kcal/mol): -1723.783538234