Molecule SMILES: CCN=c1[nH]cc(o1)N
Rotational constants A, B, C (GHz): 3.40316, 1.0484, 0.85286
Dipole moment mu (Debye): 3.7591
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.1722
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1376.1291
Zero-point vibrational energy (Hartree): 0.147639
Internal energy at 0 K (Hartree): -435.282427
Internal energy at 298.15 K (Hartree): -435.27307
Enthalpy at 298.15 K (Hartree): -435.272126
Free energy at 298.15 K (Hartree): -435.317368
Heat capacity at 298.15 K (cal/mol K): 34.167
Atomization energy at 0 K (kcal/mol): -1713.066939532
Atomization energy at 298.15 K (kcal/mol): -1723.1924247561
Atomization enthalpy at 298.15 K (kcal/mol): -1733.268336769
Atomization free energy at 298.15 K (kcal/mol): -1591.498993453