Molecule SMILES: OC1C(O)C2C3NC3C12
Rotational constants A, B, C (GHz): 2.39621, 1.88057, 1.63102
Dipole moment mu (Debye): 4.2598
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 916.3515
Zero-point vibrational energy (Hartree): 0.149511
Internal energy at 0 K (Hartree): -439.005862
Internal energy at 298.15 K (Hartree): -438.998657
Enthalpy at 298.15 K (Hartree): -438.997713
Free energy at 298.15 K (Hartree): -439.037081
Heat capacity at 298.15 K (cal/mol K): 29.906
Atomization energy at 0 K (kcal/mol): -1700.3950227861
Atomization energy at 298.15 K (kcal/mol): -1711.871534887
Atomization enthalpy at 298.15 K (kcal/mol): -1721.9474469
Atomization free energy at 298.15 K (kcal/mol): -1576.851678375