Molecule SMILES: CC12CNC1=CC(=N)O2
Rotational constants A, B, C (GHz): 3.18931, 1.51061, 1.22608
Dipole moment mu (Debye): 4.2426
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1037.049
Zero-point vibrational energy (Hartree): 0.136588
Internal energy at 0 K (Hartree): -417.981156
Internal energy at 298.15 K (Hartree): -417.973467
Enthalpy at 298.15 K (Hartree): -417.972523
Free energy at 298.15 K (Hartree): -418.013088
Heat capacity at 298.15 K (cal/mol K): 30.256
Atomization energy at 0 K (kcal/mol): -1672.9634668511
Atomization energy at 298.15 K (kcal/mol): -1683.2477118521
Atomization enthalpy at 298.15 K (kcal/mol): -1692.73062786
Atomization free energy at 298.15 K (kcal/mol): -1556.500933996