Molecule SMILES: CC12OC3C1C1(CO1)C23
Rotational constants A, B, C (GHz): 3.43852, 1.52567, 1.23605
Dipole moment mu (Debye): 1.3569
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1017.0812
Zero-point vibrational energy (Hartree): 0.134288
Internal energy at 0 K (Hartree): -421.709238
Internal energy at 298.15 K (Hartree): -421.70186
Enthalpy at 298.15 K (Hartree): -421.700916
Free energy at 298.15 K (Hartree): -421.74081
Heat capacity at 298.15 K (cal/mol K): 29.42
Atomization energy at 0 K (kcal/mol): -1663.2075844281
Atomization energy at 298.15 K (kcal/mol): -1673.687612237
Atomization enthalpy at 298.15 K (kcal/mol): -1683.170528245
Atomization free energy at 298.15 K (kcal/mol): -1546.8793384991