Molecule SMILES: CC1(OC(=N)C1O)C=O
Rotational constants A, B, C (GHz): 2.44387, 1.32689, 1.22031
Dipole moment mu (Debye): 2.0105
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1097.7494
Zero-point vibrational energy (Hartree): 0.120782
Internal energy at 0 K (Hartree): -475.022803
Internal energy at 298.15 K (Hartree): -475.013335
Enthalpy at 298.15 K (Hartree): -475.012391
Free energy at 298.15 K (Hartree): -475.057787
Heat capacity at 298.15 K (cal/mol K): 33.056
Atomization energy at 0 K (kcal/mol): -1574.6924199061
Atomization energy at 298.15 K (kcal/mol): -1582.971146143
Atomization enthalpy at 298.15 K (kcal/mol): -1591.861066146
Atomization free energy at 298.15 K (kcal/mol): -1466.62658498