Molecule SMILES: C1C2C1C1C3C4C2C1N34
Rotational constants A, B, C (GHz): 4.00538, 1.85258, 1.68992
Dipole moment mu (Debye): 1.9964
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 845.9236
Zero-point vibrational energy (Hartree): 0.152087
Internal energy at 0 K (Hartree): -364.744404
Internal energy at 298.15 K (Hartree): -364.738785
Enthalpy at 298.15 K (Hartree): -364.737841
Free energy at 298.15 K (Hartree): -364.773968
Heat capacity at 298.15 K (cal/mol K): 25.12
Atomization energy at 0 K (kcal/mol): -1809.67948019
Atomization energy at 298.15 K (kcal/mol): -1822.1524765831
Atomization enthalpy at 298.15 K (kcal/mol): -1832.228388596
Atomization free energy at 298.15 K (kcal/mol): -1685.6096557281