Molecule SMILES: N=C1OCC=CN1C=O
Rotational constants A, B, C (GHz): 3.16751, 1.49835, 1.03424
Dipole moment mu (Debye): 5.3707
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1082.8893
Zero-point vibrational energy (Hartree): 0.113435
Internal energy at 0 K (Hartree): -453.973147
Internal energy at 298.15 K (Hartree): -453.965355
Enthalpy at 298.15 K (Hartree): -453.96441
Free energy at 298.15 K (Hartree): -454.00648
Heat capacity at 298.15 K (cal/mol K): 28.305
Atomization energy at 0 K (kcal/mol): -1531.604514421
Atomization energy at 298.15 K (kcal/mol): -1540.046392998
Atomization enthalpy at 298.15 K (kcal/mol): -1548.342689487
Atomization free energy at 298.15 K (kcal/mol): -1429.136059775