Molecule SMILES: N=CN1C2COC2C1=O
Rotational constants A, B, C (GHz): 3.01407, 1.46557, 1.11002
Dipole moment mu (Debye): 5.7104
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1063.4662
Zero-point vibrational energy (Hartree): 0.113089
Internal energy at 0 K (Hartree): -453.923553
Internal energy at 298.15 K (Hartree): -453.915916
Enthalpy at 298.15 K (Hartree): -453.914971
Free energy at 298.15 K (Hartree): -453.956289
Heat capacity at 298.15 K (cal/mol K): 27.557
Atomization energy at 0 K (kcal/mol): -1500.483833075
Atomization energy at 298.15 K (kcal/mol): -1509.022975547
Atomization enthalpy at 298.15 K (kcal/mol): -1517.319272036
Atomization free energy at 298.15 K (kcal/mol): -1397.640755556