Molecule SMILES: C1C2C3CC=C4C1N2C34
Rotational constants A, B, C (GHz): 3.12202, 2.13672, 1.98537
Dipole moment mu (Debye): 1.8584
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 805.8757
Zero-point vibrational energy (Hartree): 0.151159
Internal energy at 0 K (Hartree): -364.701512
Internal energy at 298.15 K (Hartree): -364.695753
Enthalpy at 298.15 K (Hartree): -364.694809
Free energy at 298.15 K (Hartree): -364.731139
Heat capacity at 298.15 K (cal/mol K): 25.489
Atomization energy at 0 K (kcal/mol): -1782.764364162
Atomization energy at 298.15 K (kcal/mol): -1795.1495092951
Atomization enthalpy at 298.15 K (kcal/mol): -1805.225421308
Atomization free energy at 298.15 K (kcal/mol): -1658.7340727671