Molecule SMILES: C1C=CC23NC4C2NC134
Rotational constants A, B, C (GHz): 3.06007, 2.01438, 1.74979
Dipole moment mu (Debye): 1.3933
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 843.8443
Zero-point vibrational energy (Hartree): 0.138957
Internal energy at 0 K (Hartree): -380.737675
Internal energy at 298.15 K (Hartree): -380.731557
Enthalpy at 298.15 K (Hartree): -380.730612
Free energy at 298.15 K (Hartree): -380.767722
Heat capacity at 298.15 K (cal/mol K): 26.258
Atomization energy at 0 K (kcal/mol): -1656.8528007851
Atomization energy at 298.15 K (kcal/mol): -1668.1234899341
Atomization enthalpy at 298.15 K (kcal/mol): -1677.605778433
Atomization free energy at 298.15 K (kcal/mol): -1539.463437137