Molecule SMILES: C1C2C=CC3C4C2C4N13
Rotational constants A, B, C (GHz): 2.90932, 2.3159, 2.07198
Dipole moment mu (Debye): 1.3378
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 788.1999
Zero-point vibrational energy (Hartree): 0.152652
Internal energy at 0 K (Hartree): -364.778039
Internal energy at 298.15 K (Hartree): -364.772551
Enthalpy at 298.15 K (Hartree): -364.771607
Free energy at 298.15 K (Hartree): -364.807366
Heat capacity at 298.15 K (cal/mol K): 25.155
Atomization energy at 0 K (kcal/mol): -1830.785745405
Atomization energy at 298.15 K (kcal/mol): -1843.3409454771
Atomization enthalpy at 298.15 K (kcal/mol): -1853.41685749
Atomization free energy at 298.15 K (kcal/mol): -1706.5672013101