Molecule SMILES: OC1C2(O)C3NC3C12O
Rotational constants A, B, C (GHz): 1.92434, 1.68822, 1.67394
Dipole moment mu (Debye): 1.9782
Isotropic polarizability alpha (Bohr^3): 64.21
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 963.0089
Zero-point vibrational energy (Hartree): 0.122307
Internal energy at 0 K (Hartree): -474.907934
Internal energy at 298.15 K (Hartree): -474.899714
Enthalpy at 298.15 K (Hartree): -474.89877
Free energy at 298.15 K (Hartree): -474.940122
Heat capacity at 298.15 K (cal/mol K): 32.217
Atomization energy at 0 K (kcal/mol): -1502.6110885851
Atomization energy at 298.15 K (kcal/mol): -1511.672946054
Atomization enthalpy at 298.15 K (kcal/mol): -1520.562866057
Atomization free energy at 298.15 K (kcal/mol): -1392.790738495