Molecule SMILES: C1C2CC3C4C=C1C2N34
Rotational constants A, B, C (GHz): 3.07564, 2.24887, 1.86405
Dipole moment mu (Debye): 2.0299
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 811.7193
Zero-point vibrational energy (Hartree): 0.15201
Internal energy at 0 K (Hartree): -364.763227
Internal energy at 298.15 K (Hartree): -364.757497
Enthalpy at 298.15 K (Hartree): -364.756553
Free energy at 298.15 K (Hartree): -364.792825
Heat capacity at 298.15 K (cal/mol K): 25.498
Atomization energy at 0 K (kcal/mol): -1821.491082097
Atomization energy at 298.15 K (kcal/mol): -1833.8944249911
Atomization enthalpy at 298.15 K (kcal/mol): -1843.970337004
Atomization free energy at 298.15 K (kcal/mol): -1697.4425929411