Molecule SMILES: CC1OCC2C1NC2=O
Rotational constants A, B, C (GHz): 3.57759, 1.33859, 1.15557
Dipole moment mu (Debye): 3.967
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1087.5981
Zero-point vibrational energy (Hartree): 0.149015
Internal energy at 0 K (Hartree): -439.116522
Internal energy at 298.15 K (Hartree): -439.108635
Enthalpy at 298.15 K (Hartree): -439.107691
Free energy at 298.15 K (Hartree): -439.148952
Heat capacity at 298.15 K (cal/mol K): 30.235
Atomization energy at 0 K (kcal/mol): -1769.835168726
Atomization energy at 298.15 K (kcal/mol): -1780.8837196891
Atomization enthalpy at 298.15 K (kcal/mol): -1790.959631702
Atomization free energy at 298.15 K (kcal/mol): -1647.0517377141