Molecule SMILES: CC(COC=N)=NO
Rotational constants A, B, C (GHz): 3.91014, 1.05553, 1.00018
Dipole moment mu (Debye): 3.0391
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1203.2381
Zero-point vibrational energy (Hartree): 0.128105
Internal energy at 0 K (Hartree): -417.012895
Internal energy at 298.15 K (Hartree): -417.003688
Enthalpy at 298.15 K (Hartree): -417.002743
Free energy at 298.15 K (Hartree): -417.048094
Heat capacity at 298.15 K (cal/mol K): 31.279
Atomization energy at 0 K (kcal/mol): -1460.0521731871
Atomization energy at 298.15 K (kcal/mol): -1468.494051764
Atomization enthalpy at 298.15 K (kcal/mol): -1477.383971767
Atomization free energy at 298.15 K (kcal/mol): -1354.510806968