Molecule SMILES: O=C1C=CC2NC12
Rotational constants A, B, C (GHz): 5.10669, 3.02794, 2.1331
Dipole moment mu (Debye): 3.8469
Isotropic polarizability alpha (Bohr^3): 55.62
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 590.1178
Zero-point vibrational energy (Hartree): 0.091966
Internal energy at 0 K (Hartree): -323.367866
Internal energy at 298.15 K (Hartree): -323.362573
Enthalpy at 298.15 K (Hartree): -323.361629
Free energy at 298.15 K (Hartree): -323.396791
Heat capacity at 298.15 K (cal/mol K): 20.341
Atomization energy at 0 K (kcal/mol): -1245.103985309
Atomization energy at 298.15 K (kcal/mol): -1252.448350645
Atomization enthalpy at 298.15 K (kcal/mol): -1258.967541646
Atomization free energy at 298.15 K (kcal/mol): -1165.373319278