Molecule SMILES: CN=c1oc(=O)nno1
Rotational constants A, B, C (GHz): 4.00051, 1.24698, 0.97476
Dipole moment mu (Debye): 2.3843
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.2867
LUMO energy (Hartree): -0.1251
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 1121.3731
Zero-point vibrational energy (Hartree): 0.074086
Internal energy at 0 K (Hartree): -505.898475
Internal energy at 298.15 K (Hartree): -505.890217
Enthalpy at 298.15 K (Hartree): -505.889273
Free energy at 298.15 K (Hartree): -505.932425
Heat capacity at 298.15 K (cal/mol K): 27.96
Atomization energy at 0 K (kcal/mol): -1199.80975818
Atomization energy at 298.15 K (kcal/mol): -1205.292304313
Atomization enthalpy at 298.15 K (kcal/mol): -1211.810240296
Atomization free energy at 298.15 K (kcal/mol): -1117.2207886541