Molecule SMILES: CC1OC(=N)C1C(C)=O
Rotational constants A, B, C (GHz): 2.07458, 1.6883, 1.02164
Dipole moment mu (Debye): 1.5173
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1172.8299
Zero-point vibrational energy (Hartree): 0.145525
Internal energy at 0 K (Hartree): -439.111375
Internal energy at 298.15 K (Hartree): -439.102108
Enthalpy at 298.15 K (Hartree): -439.101164
Free energy at 298.15 K (Hartree): -439.146056
Heat capacity at 298.15 K (cal/mol K): 33.463
Atomization energy at 0 K (kcal/mol): -1766.6053799031
Atomization energy at 298.15 K (kcal/mol): -1776.7879684461
Atomization enthalpy at 298.15 K (kcal/mol): -1786.863880459
Atomization free energy at 298.15 K (kcal/mol): -1645.23447165