Molecule SMILES: CN=c1c(=O)onno1
Rotational constants A, B, C (GHz): 2.72594, 1.61164, 1.02233
Dipole moment mu (Debye): 2.9091
Isotropic polarizability alpha (Bohr^3): 63.43
HOMO energy (Hartree): -0.296
LUMO energy (Hartree): -0.0876
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1062.9704
Zero-point vibrational energy (Hartree): 0.07378
Internal energy at 0 K (Hartree): -505.855184
Internal energy at 298.15 K (Hartree): -505.847011
Enthalpy at 298.15 K (Hartree): -505.846066
Free energy at 298.15 K (Hartree): -505.889343
Heat capacity at 298.15 K (cal/mol K): 27.709
Atomization energy at 0 K (kcal/mol): -1172.644266061
Atomization energy at 298.15 K (kcal/mol): -1178.180150459
Atomization enthalpy at 298.15 K (kcal/mol): -1184.697458933
Atomization free energy at 298.15 K (kcal/mol): -1090.186445916