Molecule SMILES: C1C=CC23C4C2N2C4C132
Rotational constants A, B, C (GHz): 3.74962, 1.97889, 1.59326
Dipole moment mu (Debye): 1.8871
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 841.0316
Zero-point vibrational energy (Hartree): 0.126017
Internal energy at 0 K (Hartree): -363.474269
Internal energy at 298.15 K (Hartree): -363.468335
Enthalpy at 298.15 K (Hartree): -363.467391
Free energy at 298.15 K (Hartree): -363.504187
Heat capacity at 298.15 K (cal/mol K): 25.339
Atomization energy at 0 K (kcal/mol): -1640.5099563891
Atomization energy at 298.15 K (kcal/mol): -1651.0081819591
Atomization enthalpy at 298.15 K (kcal/mol): -1659.898101962
Atomization free energy at 298.15 K (kcal/mol): -1530.0332318851