Molecule SMILES: CC1C=CC2=C1NC=C2
Rotational constants A, B, C (GHz): 3.14209, 1.61721, 1.13228
Dipole moment mu (Debye): 2.0886
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.1799
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1075.6861
Zero-point vibrational energy (Hartree): 0.150571
Internal energy at 0 K (Hartree): -364.855862
Internal energy at 298.15 K (Hartree): -364.848427
Enthalpy at 298.15 K (Hartree): -364.847483
Free energy at 298.15 K (Hartree): -364.88747
Heat capacity at 298.15 K (cal/mol K): 29.913
Atomization energy at 0 K (kcal/mol): -1879.6203783121
Atomization energy at 298.15 K (kcal/mol): -1890.9538183611
Atomization enthalpy at 298.15 K (kcal/mol): -1901.029730374
Atomization free energy at 298.15 K (kcal/mol): -1756.8331822461