Molecule SMILES: CCC(CO)OC=N
Rotational constants A, B, C (GHz): 2.16226, 1.59137, 1.03574
Dipole moment mu (Debye): 3.2782
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1182.6196
Zero-point vibrational energy (Hartree): 0.163704
Internal energy at 0 K (Hartree): -402.197628
Internal energy at 298.15 K (Hartree): -402.18804
Enthalpy at 298.15 K (Hartree): -402.187096
Free energy at 298.15 K (Hartree): -402.23283
Heat capacity at 298.15 K (cal/mol K): 33.435
Atomization energy at 0 K (kcal/mol): -1724.2353447141
Atomization energy at 298.15 K (kcal/mol): -1735.104428103
Atomization enthalpy at 298.15 K (kcal/mol): -1745.77396363
Atomization free energy at 298.15 K (kcal/mol): -1598.947525283