Molecule SMILES: C1C2C1C13NC4C1N2C34
Rotational constants A, B, C (GHz): 3.99667, 1.90355, 1.65456
Dipole moment mu (Debye): 1.5338
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 836.1137
Zero-point vibrational energy (Hartree): 0.138729
Internal energy at 0 K (Hartree): -380.697245
Internal energy at 298.15 K (Hartree): -380.691571
Enthalpy at 298.15 K (Hartree): -380.690626
Free energy at 298.15 K (Hartree): -380.726804
Heat capacity at 298.15 K (cal/mol K): 25.39
Atomization energy at 0 K (kcal/mol): -1631.482611915
Atomization energy at 298.15 K (kcal/mol): -1643.0319150601
Atomization enthalpy at 298.15 K (kcal/mol): -1652.514203559
Atomization free energy at 298.15 K (kcal/mol): -1513.7870238751