Molecule SMILES: CC1C=C2C=CC3C2N13
Rotational constants A, B, C (GHz): 3.02603, 1.76149, 1.60845
Dipole moment mu (Debye): 1.3648
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 922.2824
Zero-point vibrational energy (Hartree): 0.148493
Internal energy at 0 K (Hartree): -364.723082
Internal energy at 298.15 K (Hartree): -364.715977
Enthalpy at 298.15 K (Hartree): -364.715033
Free energy at 298.15 K (Hartree): -364.754227
Heat capacity at 298.15 K (cal/mol K): 29.138
Atomization energy at 0 K (kcal/mol): -1796.299733292
Atomization energy at 298.15 K (kcal/mol): -1807.8402513111
Atomization enthalpy at 298.15 K (kcal/mol): -1817.916163324
Atomization free energy at 298.15 K (kcal/mol): -1673.2220005591