Molecule SMILES: CC12C3NC1C3OC2=O
Rotational constants A, B, C (GHz): 2.90988, 1.94532, 1.35298
Dipole moment mu (Debye): 3.5237
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 922.6437
Zero-point vibrational energy (Hartree): 0.125603
Internal energy at 0 K (Hartree): -437.858553
Internal energy at 298.15 K (Hartree): -437.851659
Enthalpy at 298.15 K (Hartree): -437.850715
Free energy at 298.15 K (Hartree): -437.889672
Heat capacity at 298.15 K (cal/mol K): 27.35
Atomization energy at 0 K (kcal/mol): -1608.299919419
Atomization energy at 298.15 K (kcal/mol): -1618.194481331
Atomization enthalpy at 298.15 K (kcal/mol): -1627.084401334
Atomization free energy at 298.15 K (kcal/mol): -1498.0647858801