Molecule SMILES: CC12OC3C1CC2C3=O
Rotational constants A, B, C (GHz): 3.03261, 1.68972, 1.50701
Dipole moment mu (Debye): 3.6229
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 934.2811
Zero-point vibrational energy (Hartree): 0.136369
Internal energy at 0 K (Hartree): -421.801214
Internal energy at 298.15 K (Hartree): -421.794126
Enthalpy at 298.15 K (Hartree): -421.793182
Free energy at 298.15 K (Hartree): -421.832415
Heat capacity at 298.15 K (cal/mol K): 28.538
Atomization energy at 0 K (kcal/mol): -1720.9233522121
Atomization energy at 298.15 K (kcal/mol): -1731.585357631
Atomization enthalpy at 298.15 K (kcal/mol): -1741.068273639
Atomization free energy at 298.15 K (kcal/mol): -1604.3623004441