Molecule SMILES: O=CC1CC23CC(C2)N13
Rotational constants A, B, C (GHz): 3.28586, 1.5315, 1.29677
Dipole moment mu (Debye): 2.404
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1008.832
Zero-point vibrational energy (Hartree): 0.147033
Internal energy at 0 K (Hartree): -401.814019
Internal energy at 298.15 K (Hartree): -401.806656
Enthalpy at 298.15 K (Hartree): -401.805711
Free energy at 298.15 K (Hartree): -401.845874
Heat capacity at 298.15 K (cal/mol K): 29.298
Atomization energy at 0 K (kcal/mol): -1716.687666462
Atomization energy at 298.15 K (kcal/mol): -1728.06565965
Atomization enthalpy at 298.15 K (kcal/mol): -1738.140944154
Atomization free energy at 298.15 K (kcal/mol): -1593.7994414471