Molecule SMILES: CC1=C(CO)OC(=N)O1
Rotational constants A, B, C (GHz): 3.10451, 1.23383, 0.90455
Dipole moment mu (Debye): 3.2905
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1236.8554
Zero-point vibrational energy (Hartree): 0.123443
Internal energy at 0 K (Hartree): -475.043203
Internal energy at 298.15 K (Hartree): -475.034519
Enthalpy at 298.15 K (Hartree): -475.033575
Free energy at 298.15 K (Hartree): -475.07685
Heat capacity at 298.15 K (cal/mol K): 31.539
Atomization energy at 0 K (kcal/mol): -1587.4936035061
Atomization energy at 298.15 K (kcal/mol): -1596.264296799
Atomization enthalpy at 298.15 K (kcal/mol): -1605.154216802
Atomization free energy at 298.15 K (kcal/mol): -1478.588789047