Molecule SMILES: CC1OC(C=O)=NC1C
Rotational constants A, B, C (GHz): 3.07323, 1.17683, 0.93479
Dipole moment mu (Debye): 3.5062
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1270.292
Zero-point vibrational energy (Hartree): 0.146582
Internal energy at 0 K (Hartree): -439.116311
Internal energy at 298.15 K (Hartree): -439.107323
Enthalpy at 298.15 K (Hartree): -439.106379
Free energy at 298.15 K (Hartree): -439.150736
Heat capacity at 298.15 K (cal/mol K): 32.369
Atomization energy at 0 K (kcal/mol): -1769.7027643271
Atomization energy at 298.15 K (kcal/mol): -1780.0604278811
Atomization enthalpy at 298.15 K (kcal/mol): -1790.136339894
Atomization free energy at 298.15 K (kcal/mol): -1648.17121377