Molecule SMILES: CC1N=COC2CC12O
Rotational constants A, B, C (GHz): 2.23308, 1.9326, 1.26864
Dipole moment mu (Debye): 1.9611
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1020.4382
Zero-point vibrational energy (Hartree): 0.147562
Internal energy at 0 K (Hartree): -439.078294
Internal energy at 298.15 K (Hartree): -439.070098
Enthalpy at 298.15 K (Hartree): -439.069154
Free energy at 298.15 K (Hartree): -439.110709
Heat capacity at 298.15 K (cal/mol K): 31.961
Atomization energy at 0 K (kcal/mol): -1745.8467546741
Atomization energy at 298.15 K (kcal/mol): -1756.701405356
Atomization enthalpy at 298.15 K (kcal/mol): -1766.777317369
Atomization free energy at 298.15 K (kcal/mol): -1623.053911027