Molecule SMILES: CCC(=O)OC=NC
Rotational constants A, B, C (GHz): 8.37198, 0.82763, 0.76377
Dipole moment mu (Debye): 0.5444
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1500.1457
Zero-point vibrational energy (Hartree): 0.139234
Internal energy at 0 K (Hartree): -401.03967
Internal energy at 298.15 K (Hartree): -401.030229
Enthalpy at 298.15 K (Hartree): -401.029285
Free energy at 298.15 K (Hartree): -401.074853
Heat capacity at 298.15 K (cal/mol K): 31.681
Atomization energy at 0 K (kcal/mol): -1625.4578980061
Atomization energy at 298.15 K (kcal/mol): -1634.6421197301
Atomization enthalpy at 298.15 K (kcal/mol): -1644.1256632471
Atomization free energy at 298.15 K (kcal/mol): -1513.529117676