Molecule SMILES: CC(=O)OC=N
Rotational constants A, B, C (GHz): 9.62372, 2.25349, 1.84676
Dipole moment mu (Debye): 0.9137
Isotropic polarizability alpha (Bohr^3): 45.91
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 633.5112
Zero-point vibrational energy (Hartree): 0.083216
Internal energy at 0 K (Hartree): -322.464725
Internal energy at 298.15 K (Hartree): -322.458133
Enthalpy at 298.15 K (Hartree): -322.457189
Free energy at 298.15 K (Hartree): -322.495484
Heat capacity at 298.15 K (cal/mol K): 21.339
Atomization energy at 0 K (kcal/mol): -1073.056077725
Atomization energy at 298.15 K (kcal/mol): -1078.695501108
Atomization enthalpy at 298.15 K (kcal/mol): -1084.622323613
Atomization free energy at 298.15 K (kcal/mol): -1003.347357933