Molecule SMILES: CCC(=O)OC=NCC
Rotational constants A, B, C (GHz): 5.45644, 0.62816, 0.57121
Dipole moment mu (Debye): 0.1776
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1986.4827
Zero-point vibrational energy (Hartree): 0.167807
Internal energy at 0 K (Hartree): -440.328179
Internal energy at 298.15 K (Hartree): -440.317537
Enthalpy at 298.15 K (Hartree): -440.316593
Free energy at 298.15 K (Hartree): -440.365306
Heat capacity at 298.15 K (cal/mol K): 36.574
Atomization energy at 0 K (kcal/mol): -1902.309221225
Atomization energy at 298.15 K (kcal/mol): -1913.406090381
Atomization enthalpy at 298.15 K (kcal/mol): -1924.667994404
Atomization free energy at 298.15 K (kcal/mol): -1769.102238214