Molecule SMILES: C1C=CC23NC12C1NC31
Rotational constants A, B, C (GHz): 3.12518, 1.82386, 1.78469
Dipole moment mu (Debye): 2.1412
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 859.9087
Zero-point vibrational energy (Hartree): 0.139027
Internal energy at 0 K (Hartree): -380.780452
Internal energy at 298.15 K (Hartree): -380.774133
Enthalpy at 298.15 K (Hartree): -380.773189
Free energy at 298.15 K (Hartree): -380.810707
Heat capacity at 298.15 K (cal/mol K): 26.865
Atomization energy at 0 K (kcal/mol): -1683.6957532781
Atomization energy at 298.15 K (kcal/mol): -1694.8403131181
Atomization enthalpy at 298.15 K (kcal/mol): -1704.323229126
Atomization free energy at 298.15 K (kcal/mol): -1566.436911502