Molecule SMILES: O=C1C=CC2C3CC3N12
Rotational constants A, B, C (GHz): 2.90909, 1.96027, 1.4506
Dipole moment mu (Debye): 4.2752
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 899.1698
Zero-point vibrational energy (Hartree): 0.126793
Internal energy at 0 K (Hartree): -400.742363
Internal energy at 298.15 K (Hartree): -400.735896
Enthalpy at 298.15 K (Hartree): -400.734952
Free energy at 298.15 K (Hartree): -400.773119
Heat capacity at 298.15 K (cal/mol K): 26.179
Atomization energy at 0 K (kcal/mol): -1672.0655014721
Atomization energy at 298.15 K (kcal/mol): -1682.2286372361
Atomization enthalpy at 298.15 K (kcal/mol): -1691.118557239
Atomization free energy at 298.15 K (kcal/mol): -1561.858605838