Molecule SMILES: C1C2C3C4C1N1C2C3C41
Rotational constants A, B, C (GHz): 3.04209, 2.5128, 2.27094
Dipole moment mu (Debye): 1.6845
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 745.4078
Zero-point vibrational energy (Hartree): 0.152606
Internal energy at 0 K (Hartree): -364.744031
Internal energy at 298.15 K (Hartree): -364.739005
Enthalpy at 298.15 K (Hartree): -364.738061
Free energy at 298.15 K (Hartree): -364.773012
Heat capacity at 298.15 K (cal/mol K): 23.441
Atomization energy at 0 K (kcal/mol): -1809.4454193331
Atomization energy at 298.15 K (kcal/mol): -1822.2905285631
Atomization enthalpy at 298.15 K (kcal/mol): -1832.366440576
Atomization free energy at 298.15 K (kcal/mol): -1685.0097571241