Molecule SMILES: N=C1ON=C(O1)C1CC1
Rotational constants A, B, C (GHz): 5.48827, 1.01149, 0.9138
Dipole moment mu (Debye): 3.2313
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1249.6764
Zero-point vibrational energy (Hartree): 0.112933
Internal energy at 0 K (Hartree): -453.923442
Internal energy at 298.15 K (Hartree): -453.915907
Enthalpy at 298.15 K (Hartree): -453.914963
Free energy at 298.15 K (Hartree): -453.956599
Heat capacity at 298.15 K (cal/mol K): 27.811
Atomization energy at 0 K (kcal/mol): -1500.414179576
Atomization energy at 298.15 K (kcal/mol): -1509.017327966
Atomization enthalpy at 298.15 K (kcal/mol): -1517.314251964
Atomization free energy at 298.15 K (kcal/mol): -1397.835283346