Molecule SMILES: OC1CN2C3C4NC13C24
Rotational constants A, B, C (GHz): 3.13406, 1.92522, 1.46949
Dipole moment mu (Debye): 2.4391
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 894.3882
Zero-point vibrational energy (Hartree): 0.137701
Internal energy at 0 K (Hartree): -417.85778
Internal energy at 298.15 K (Hartree): -417.851183
Enthalpy at 298.15 K (Hartree): -417.850239
Free energy at 298.15 K (Hartree): -417.888459
Heat capacity at 298.15 K (cal/mol K): 27.389
Atomization energy at 0 K (kcal/mol): -1595.543916467
Atomization energy at 298.15 K (kcal/mol): -1606.513401296
Atomization enthalpy at 298.15 K (kcal/mol): -1615.996317304
Atomization free energy at 298.15 K (kcal/mol): -1478.2951148351