Molecule SMILES: C1CC23C=CC4C2N1C34
Rotational constants A, B, C (GHz): 3.83142, 1.94364, 1.53336
Dipole moment mu (Debye): 1.4273
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 876.0875
Zero-point vibrational energy (Hartree): 0.150908
Internal energy at 0 K (Hartree): -364.737576
Internal energy at 298.15 K (Hartree): -364.731646
Enthalpy at 298.15 K (Hartree): -364.730701
Free energy at 298.15 K (Hartree): -364.767369
Heat capacity at 298.15 K (cal/mol K): 26.216
Atomization energy at 0 K (kcal/mol): -1805.394848738
Atomization energy at 298.15 K (kcal/mol): -1817.6726898321
Atomization enthalpy at 298.15 K (kcal/mol): -1827.747974336
Atomization free energy at 298.15 K (kcal/mol): -1681.468723837