Molecule SMILES: CC1=CC2NC1C2=NO
Rotational constants A, B, C (GHz): 3.04597, 1.25017, 1.13029
Dipole moment mu (Debye): 2.2289
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1146.3111
Zero-point vibrational energy (Hartree): 0.135973
Internal energy at 0 K (Hartree): -417.908754
Internal energy at 298.15 K (Hartree): -417.900672
Enthalpy at 298.15 K (Hartree): -417.899728
Free energy at 298.15 K (Hartree): -417.941324
Heat capacity at 298.15 K (cal/mol K): 31.047
Atomization energy at 0 K (kcal/mol): -1627.530560233
Atomization energy at 298.15 K (kcal/mol): -1637.5681941971
Atomization enthalpy at 298.15 K (kcal/mol): -1647.051110205
Atomization free energy at 298.15 K (kcal/mol): -1511.4683781201