Molecule SMILES: C1CC11C2C3C=CC1N23
Rotational constants A, B, C (GHz): 3.44309, 1.68425, 1.48463
Dipole moment mu (Debye): 1.7261
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 939.0242
Zero-point vibrational energy (Hartree): 0.149716
Internal energy at 0 K (Hartree): -364.749649
Internal energy at 298.15 K (Hartree): -364.743027
Enthalpy at 298.15 K (Hartree): -364.742083
Free energy at 298.15 K (Hartree): -364.780303
Heat capacity at 298.15 K (cal/mol K): 27.909
Atomization energy at 0 K (kcal/mol): -1812.970764895
Atomization energy at 298.15 K (kcal/mol): -1824.8143697611
Atomization enthalpy at 298.15 K (kcal/mol): -1834.890281774
Atomization free energy at 298.15 K (kcal/mol): -1689.5849252431