Molecule SMILES: C1C=CNC(=O)C1=NO
Rotational constants A, B, C (GHz): 2.85655, 1.51383, 1.04728
Dipole moment mu (Debye): 2.9068
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 1087.2216
Zero-point vibrational energy (Hartree): 0.113553
Internal energy at 0 K (Hartree): -453.940463
Internal energy at 298.15 K (Hartree): -453.932634
Enthalpy at 298.15 K (Hartree): -453.93169
Free energy at 298.15 K (Hartree): -453.973074
Heat capacity at 298.15 K (cal/mol K): 29.603
Atomization energy at 0 K (kcal/mol): -1511.0950102651
Atomization energy at 298.15 K (kcal/mol): -1519.513671009
Atomization enthalpy at 298.15 K (kcal/mol): -1527.810595007
Atomization free energy at 298.15 K (kcal/mol): -1408.1734941211