Molecule SMILES: CC12C=CC3C4C1C2N34
Rotational constants A, B, C (GHz): 3.17329, 2.00578, 1.48692
Dipole moment mu (Debye): 1.5982
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 910.3301
Zero-point vibrational energy (Hartree): 0.149265
Internal energy at 0 K (Hartree): -364.753635
Internal energy at 298.15 K (Hartree): -364.746925
Enthalpy at 298.15 K (Hartree): -364.745981
Free energy at 298.15 K (Hartree): -364.784097
Heat capacity at 298.15 K (cal/mol K): 28.627
Atomization energy at 0 K (kcal/mol): -1815.472015769
Atomization energy at 298.15 K (kcal/mol): -1827.2603998431
Atomization enthalpy at 298.15 K (kcal/mol): -1837.336311856
Atomization free energy at 298.15 K (kcal/mol): -1691.965694389