Molecule SMILES: O=CNC1C2C=CC1N2
Rotational constants A, B, C (GHz): 3.90054, 1.12161, 1.03825
Dipole moment mu (Debye): 2.9109
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1167.5179
Zero-point vibrational energy (Hartree): 0.138213
Internal energy at 0 K (Hartree): -417.974002
Internal energy at 298.15 K (Hartree): -417.96663
Enthalpy at 298.15 K (Hartree): -417.965686
Free energy at 298.15 K (Hartree): -418.006567
Heat capacity at 298.15 K (cal/mol K): 28.541
Atomization energy at 0 K (kcal/mol): -1668.474267465
Atomization energy at 298.15 K (kcal/mol): -1678.957432819
Atomization enthalpy at 298.15 K (kcal/mol): -1688.440348827
Atomization free energy at 298.15 K (kcal/mol): -1552.4089478071