Molecule SMILES: OC12CC3C1C2NC3=O
Rotational constants A, B, C (GHz): 4.06191, 1.38606, 1.24215
Dipole moment mu (Debye): 3.4751
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 991.4929
Zero-point vibrational energy (Hartree): 0.125724
Internal energy at 0 K (Hartree): -437.884698
Internal energy at 298.15 K (Hartree): -437.87757
Enthalpy at 298.15 K (Hartree): -437.876626
Free energy at 298.15 K (Hartree): -437.915885
Heat capacity at 298.15 K (cal/mol K): 28.767
Atomization energy at 0 K (kcal/mol): -1624.7061422241
Atomization energy at 298.15 K (kcal/mol): -1634.45386703
Atomization enthalpy at 298.15 K (kcal/mol): -1643.343787033
Atomization free energy at 298.15 K (kcal/mol): -1514.5136792971