Molecule SMILES: O=CC1=CC2NC2C1
Rotational constants A, B, C (GHz): 5.63496, 1.44021, 1.25573
Dipole moment mu (Debye): 4.1804
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 939.3636
Zero-point vibrational energy (Hartree): 0.120168
Internal energy at 0 K (Hartree): -362.656871
Internal energy at 298.15 K (Hartree): -362.650257
Enthalpy at 298.15 K (Hartree): -362.649313
Free energy at 298.15 K (Hartree): -362.68776
Heat capacity at 298.15 K (cal/mol K): 25.187
Atomization energy at 0 K (kcal/mol): -1522.2665529921
Atomization energy at 298.15 K (kcal/mol): -1531.44826468
Atomization enthalpy at 298.15 K (kcal/mol): -1539.745816187
Atomization free energy at 298.15 K (kcal/mol): -1421.2702344601