Molecule SMILES: CC1CC2C3C4C1C4N23
Rotational constants A, B, C (GHz): 3.01186, 1.80154, 1.48288
Dipole moment mu (Debye): 1.6859
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 963.8073
Zero-point vibrational energy (Hartree): 0.173721
Internal energy at 0 K (Hartree): -365.948122
Internal energy at 298.15 K (Hartree): -365.941059
Enthalpy at 298.15 K (Hartree): -365.940115
Free energy at 298.15 K (Hartree): -365.979441
Heat capacity at 298.15 K (cal/mol K): 29.408
Atomization energy at 0 K (kcal/mol): -1937.1717387381
Atomization energy at 298.15 K (kcal/mol): -1950.5157176231
Atomization enthalpy at 298.15 K (kcal/mol): -1961.777621646
Atomization free energy at 298.15 K (kcal/mol): -1800.8322307991