Molecule SMILES: C1NC23C=CC4C2NC134
Rotational constants A, B, C (GHz): 2.93316, 2.25268, 1.71039
Dipole moment mu (Debye): 0.5897
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 830.9858
Zero-point vibrational energy (Hartree): 0.137884
Internal energy at 0 K (Hartree): -380.701539
Internal energy at 298.15 K (Hartree): -380.695334
Enthalpy at 298.15 K (Hartree): -380.69439
Free energy at 298.15 K (Hartree): -380.731504
Heat capacity at 298.15 K (cal/mol K): 27.163
Atomization energy at 0 K (kcal/mol): -1634.1771355611
Atomization energy at 298.15 K (kcal/mol): -1645.3932314271
Atomization enthalpy at 298.15 K (kcal/mol): -1654.876147435
Atomization free energy at 298.15 K (kcal/mol): -1516.736316175