Molecule SMILES: CN=c1oc(=O)cno1
Rotational constants A, B, C (GHz): 3.83585, 1.25664, 0.95577
Dipole moment mu (Debye): 2.2402
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0993
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1147.4042
Zero-point vibrational energy (Hartree): 0.087381
Internal energy at 0 K (Hartree): -489.86653
Internal energy at 298.15 K (Hartree): -489.858417
Enthalpy at 298.15 K (Hartree): -489.857473
Free energy at 298.15 K (Hartree): -489.900672
Heat capacity at 298.15 K (cal/mol K): 27.786
Atomization energy at 0 K (kcal/mol): -1328.3681545191
Atomization energy at 298.15 K (kcal/mol): -1334.83086971
Atomization enthalpy at 298.15 K (kcal/mol): -1341.941801698
Atomization free energy at 298.15 K (kcal/mol): -1239.522292754