Molecule SMILES: C1C2C3C4C1C1C2C3N41
Rotational constants A, B, C (GHz): 3.03825, 2.49419, 2.25088
Dipole moment mu (Debye): 1.9617
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 748.1192
Zero-point vibrational energy (Hartree): 0.152924
Internal energy at 0 K (Hartree): -364.746168
Internal energy at 298.15 K (Hartree): -364.741173
Enthalpy at 298.15 K (Hartree): -364.740229
Free energy at 298.15 K (Hartree): -364.775147
Heat capacity at 298.15 K (cal/mol K): 23.261
Atomization energy at 0 K (kcal/mol): -1810.7864060661
Atomization energy at 298.15 K (kcal/mol): -1823.6509680751
Atomization enthalpy at 298.15 K (kcal/mol): -1833.726880088
Atomization free energy at 298.15 K (kcal/mol): -1686.3494888391