Molecule SMILES: COC=NC1COC1
Rotational constants A, B, C (GHz): 8.90097, 0.80009, 0.77585
Dipole moment mu (Debye): 4.4854
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1459.333
Zero-point vibrational energy (Hartree): 0.140861
Internal energy at 0 K (Hartree): -400.962049
Internal energy at 298.15 K (Hartree): -400.953381
Enthalpy at 298.15 K (Hartree): -400.952436
Free energy at 298.15 K (Hartree): -400.996739
Heat capacity at 298.15 K (cal/mol K): 29.036
Atomization energy at 0 K (kcal/mol): -1576.750021917
Atomization energy at 298.15 K (kcal/mol): -1586.419308098
Atomization enthalpy at 298.15 K (kcal/mol): -1595.902224106
Atomization free energy at 298.15 K (kcal/mol): -1464.51187965