Molecule SMILES: CC(O)C1=NON=C1O
Rotational constants A, B, C (GHz): 2.64412, 1.40734, 1.01029
Dipole moment mu (Debye): 2.9253
Isotropic polarizability alpha (Bohr^3): 63.05
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1134.9587
Zero-point vibrational energy (Hartree): 0.111244
Internal energy at 0 K (Hartree): -491.040174
Internal energy at 298.15 K (Hartree): -491.031653
Enthalpy at 298.15 K (Hartree): -491.030709
Free energy at 298.15 K (Hartree): -491.073773
Heat capacity at 298.15 K (cal/mol K): 30.93
Atomization energy at 0 K (kcal/mol): -1436.988707401
Atomization energy at 298.15 K (kcal/mol): -1444.972504408
Atomization enthalpy at 298.15 K (kcal/mol): -1453.269428406
Atomization free energy at 298.15 K (kcal/mol): -1334.431146477