Molecule SMILES: C1C=C2C=CCC22NC12
Rotational constants A, B, C (GHz): 3.2284, 1.78373, 1.30093
Dipole moment mu (Debye): 1.8628
Isotropic polarizability alpha (Bohr^3): 85.87
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 981.5704
Zero-point vibrational energy (Hartree): 0.150819
Internal energy at 0 K (Hartree): -364.805433
Internal energy at 298.15 K (Hartree): -364.798779
Enthalpy at 298.15 K (Hartree): -364.797835
Free energy at 298.15 K (Hartree): -364.836081
Heat capacity at 298.15 K (cal/mol K): 27.973
Atomization energy at 0 K (kcal/mol): -1847.9757269511
Atomization energy at 298.15 K (kcal/mol): -1859.7992515291
Atomization enthalpy at 298.15 K (kcal/mol): -1869.875163542
Atomization free energy at 298.15 K (kcal/mol): -1724.5861222451