Molecule SMILES: N=CN1CC2OC2C1=O
Rotational constants A, B, C (GHz): 3.29143, 1.46269, 1.1079
Dipole moment mu (Debye): 5.3929
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1051.0262
Zero-point vibrational energy (Hartree): 0.11355
Internal energy at 0 K (Hartree): -453.950702
Internal energy at 298.15 K (Hartree): -453.943136
Enthalpy at 298.15 K (Hartree): -453.942191
Free energy at 298.15 K (Hartree): -453.983265
Heat capacity at 298.15 K (cal/mol K): 27.648
Atomization energy at 0 K (kcal/mol): -1517.520074916
Atomization energy at 298.15 K (kcal/mol): -1526.103770527
Atomization enthalpy at 298.15 K (kcal/mol): -1534.400067016
Atomization free energy at 298.15 K (kcal/mol): -1414.56843834