Molecule SMILES: CC1(COC(=N)O1)C=O
Rotational constants A, B, C (GHz): 2.85119, 1.29634, 1.2055
Dipole moment mu (Debye): 3.1413
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1089.6125
Zero-point vibrational energy (Hartree): 0.122832
Internal energy at 0 K (Hartree): -475.053503
Internal energy at 298.15 K (Hartree): -475.045002
Enthalpy at 298.15 K (Hartree): -475.044058
Free energy at 298.15 K (Hartree): -475.087201
Heat capacity at 298.15 K (cal/mol K): 30.614
Atomization energy at 0 K (kcal/mol): -1593.956946206
Atomization energy at 298.15 K (kcal/mol): -1602.842473646
Atomization enthalpy at 298.15 K (kcal/mol): -1611.732393649
Atomization free energy at 298.15 K (kcal/mol): -1485.084134706