Molecule SMILES: CC1=COC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.23345, 1.45804, 1.01116
Dipole moment mu (Debye): 3.0675
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1099.799
Zero-point vibrational energy (Hartree): 0.100587
Internal energy at 0 K (Hartree): -473.881436
Internal energy at 298.15 K (Hartree): -473.873547
Enthalpy at 298.15 K (Hartree): -473.872602
Free energy at 298.15 K (Hartree): -473.914462
Heat capacity at 298.15 K (cal/mol K): 28.473
Atomization energy at 0 K (kcal/mol): -1486.3259750171
Atomization energy at 298.15 K (kcal/mol): -1493.818432477
Atomization enthalpy at 298.15 K (kcal/mol): -1501.521732961
Atomization free energy at 298.15 K (kcal/mol): -1390.402439241