Molecule SMILES: CC1C2CC3C=CC1N23
Rotational constants A, B, C (GHz): 2.54386, 1.98578, 1.61955
Dipole moment mu (Debye): 1.6594
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 940.3781
Zero-point vibrational energy (Hartree): 0.174016
Internal energy at 0 K (Hartree): -365.983818
Internal energy at 298.15 K (Hartree): -365.976762
Enthalpy at 298.15 K (Hartree): -365.975818
Free energy at 298.15 K (Hartree): -366.014889
Heat capacity at 298.15 K (cal/mol K): 29.294
Atomization energy at 0 K (kcal/mol): -1959.571300002
Atomization energy at 298.15 K (kcal/mol): -1972.9196714501
Atomization enthalpy at 298.15 K (kcal/mol): -1984.181575473
Atomization free energy at 298.15 K (kcal/mol): -1823.0761698311