Molecule SMILES: CC1OC1C1=NON=C1
Rotational constants A, B, C (GHz): 3.97342, 1.10862, 1.01884
Dipole moment mu (Debye): 3.904
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1167.5819
Zero-point vibrational energy (Hartree): 0.11202
Internal energy at 0 K (Hartree): -453.881787
Internal energy at 298.15 K (Hartree): -453.87412
Enthalpy at 298.15 K (Hartree): -453.873176
Free energy at 298.15 K (Hartree): -453.914848
Heat capacity at 298.15 K (cal/mol K): 27.736
Atomization energy at 0 K (kcal/mol): -1474.275292181
Atomization energy at 298.15 K (kcal/mol): -1482.7956093831
Atomization enthalpy at 298.15 K (kcal/mol): -1491.0925333811
Atomization free energy at 298.15 K (kcal/mol): -1371.6361550871