Molecule SMILES: CCN=c1n(cno1)C
Rotational constants A, B, C (GHz): 2.97739, 1.20511, 0.92683
Dipole moment mu (Debye): 3.5446
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1293.5365
Zero-point vibrational energy (Hartree): 0.14706
Internal energy at 0 K (Hartree): -435.256585
Internal energy at 298.15 K (Hartree): -435.247159
Enthalpy at 298.15 K (Hartree): -435.246215
Free energy at 298.15 K (Hartree): -435.292848
Heat capacity at 298.15 K (cal/mol K): 32.382
Atomization energy at 0 K (kcal/mol): -1696.850851954
Atomization energy at 298.15 K (kcal/mol): -1706.933039057
Atomization enthalpy at 298.15 K (kcal/mol): -1717.00895107
Atomization free energy at 298.15 K (kcal/mol): -1576.112472773