Molecule SMILES: OC12CC3(C1)N=COC23
Rotational constants A, B, C (GHz): 3.67135, 1.59394, 1.36631
Dipole moment mu (Debye): 1.7036
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 931.0449
Zero-point vibrational energy (Hartree): 0.125532
Internal energy at 0 K (Hartree): -437.805502
Internal energy at 298.15 K (Hartree): -437.798799
Enthalpy at 298.15 K (Hartree): -437.797855
Free energy at 298.15 K (Hartree): -437.836179
Heat capacity at 298.15 K (cal/mol K): 27.583
Atomization energy at 0 K (kcal/mol): -1575.00993946
Atomization energy at 298.15 K (kcal/mol): -1585.024355591
Atomization enthalpy at 298.15 K (kcal/mol): -1593.914275594
Atomization free energy at 298.15 K (kcal/mol): -1464.4974469431