Molecule SMILES: CCN=c1occo1
Rotational constants A, B, C (GHz): 6.90522, 1.19118, 1.05002
Dipole moment mu (Debye): 3.0891
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1108.7582
Zero-point vibrational energy (Hartree): 0.118466
Internal energy at 0 K (Hartree): -399.809959
Internal energy at 298.15 K (Hartree): -399.802381
Enthalpy at 298.15 K (Hartree): -399.801437
Free energy at 298.15 K (Hartree): -399.84371
Heat capacity at 298.15 K (cal/mol K): 26.867
Atomization energy at 0 K (kcal/mol): -1481.654798021
Atomization energy at 298.15 K (kcal/mol): -1490.230963524
Atomization enthalpy at 298.15 K (kcal/mol): -1498.528515031
Atomization free energy at 298.15 K (kcal/mol): -1382.198386575