Molecule SMILES: OC12CN3CCC1C23
Rotational constants A, B, C (GHz): 4.18325, 2.08024, 1.77859
Dipole moment mu (Debye): 2.2999
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 781.373
Zero-point vibrational energy (Hartree): 0.144401
Internal energy at 0 K (Hartree): -363.815459
Internal energy at 298.15 K (Hartree): -363.80909
Enthalpy at 298.15 K (Hartree): -363.808146
Free energy at 298.15 K (Hartree): -363.845466
Heat capacity at 298.15 K (cal/mol K): 26.215
Atomization energy at 0 K (kcal/mol): -1621.43933037
Atomization energy at 298.15 K (kcal/mol): -1632.5518872511
Atomization enthalpy at 298.15 K (kcal/mol): -1642.035430768
Atomization free energy at 298.15 K (kcal/mol): -1506.518587128