Molecule SMILES: C1CC1C12CC=CC1N2
Rotational constants A, B, C (GHz): 4.02137, 1.23349, 1.0868
Dipole moment mu (Debye): 1.5498
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1166.9748
Zero-point vibrational energy (Hartree): 0.173004
Internal energy at 0 K (Hartree): -365.985092
Internal energy at 298.15 K (Hartree): -365.977395
Enthalpy at 298.15 K (Hartree): -365.976451
Free energy at 298.15 K (Hartree): -366.017354
Heat capacity at 298.15 K (cal/mol K): 31.006
Atomization energy at 0 K (kcal/mol): -1960.3707464681
Atomization energy at 298.15 K (kcal/mol): -1973.3168846471
Atomization enthalpy at 298.15 K (kcal/mol): -1984.57878867
Atomization free energy at 298.15 K (kcal/mol): -1824.6229795161