Molecule SMILES: CC12NC1C=CC2=NO
Rotational constants A, B, C (GHz): 2.72194, 1.52559, 1.10012
Dipole moment mu (Debye): 1.7988
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1101.6074
Zero-point vibrational energy (Hartree): 0.136158
Internal energy at 0 K (Hartree): -417.952065
Internal energy at 298.15 K (Hartree): -417.943961
Enthalpy at 298.15 K (Hartree): -417.943017
Free energy at 298.15 K (Hartree): -417.984376
Heat capacity at 298.15 K (cal/mol K): 31.445
Atomization energy at 0 K (kcal/mol): -1654.7086025321
Atomization energy at 298.15 K (kcal/mol): -1664.7324312981
Atomization enthalpy at 298.15 K (kcal/mol): -1674.215347306
Atomization free energy at 298.15 K (kcal/mol): -1538.4838955881