Molecule SMILES: CC12OCC1NC2CO
Rotational constants A, B, C (GHz): 2.62929, 1.31515, 1.17409
Dipole moment mu (Debye): 3.297
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1158.2457
Zero-point vibrational energy (Hartree): 0.170988
Internal energy at 0 K (Hartree): -440.235602
Internal energy at 298.15 K (Hartree): -440.22679
Enthalpy at 298.15 K (Hartree): -440.225845
Free energy at 298.15 K (Hartree): -440.269169
Heat capacity at 298.15 K (cal/mol K): 33.495
Atomization energy at 0 K (kcal/mol): -1844.216320532
Atomization energy at 298.15 K (kcal/mol): -1856.4615311581
Atomization enthalpy at 298.15 K (kcal/mol): -1867.722807672
Atomization free energy at 298.15 K (kcal/mol): -1708.775405481