Molecule SMILES: CC(=O)C1OCC(=N)O1
Rotational constants A, B, C (GHz): 3.52713, 1.09642, 1.03042
Dipole moment mu (Debye): 1.1775
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1191.3344
Zero-point vibrational energy (Hartree): 0.122778
Internal energy at 0 K (Hartree): -475.048729
Internal energy at 298.15 K (Hartree): -475.040004
Enthalpy at 298.15 K (Hartree): -475.03906
Free energy at 298.15 K (Hartree): -475.083576
Heat capacity at 298.15 K (cal/mol K): 30.517
Atomization energy at 0 K (kcal/mol): -1590.9612182401
Atomization energy at 298.15 K (kcal/mol): -1599.7061836641
Atomization enthalpy at 298.15 K (kcal/mol): -1608.5961036671
Atomization free energy at 298.15 K (kcal/mol): -1482.8094145811