Molecule SMILES: N=C1NC(=CO1)C1CO1
Rotational constants A, B, C (GHz): 4.30847, 1.08269, 0.9184
Dipole moment mu (Debye): 3.6032
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1219.5528
Zero-point vibrational energy (Hartree): 0.113379
Internal energy at 0 K (Hartree): -453.939312
Internal energy at 298.15 K (Hartree): -453.931705
Enthalpy at 298.15 K (Hartree): -453.930761
Free energy at 298.15 K (Hartree): -453.971857
Heat capacity at 298.15 K (cal/mol K): 28.579
Atomization energy at 0 K (kcal/mol): -1510.372747406
Atomization energy at 298.15 K (kcal/mol): -1518.930715148
Atomization enthalpy at 298.15 K (kcal/mol): -1527.227639146
Atomization free energy at 298.15 K (kcal/mol): -1407.409815668