Molecule SMILES: O=CCC1OC1C1CN1
Rotational constants A, B, C (GHz): 3.93151, 0.86299, 0.79457
Dipole moment mu (Debye): 3.2305
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1442.8082
Zero-point vibrational energy (Hartree): 0.146458
Internal energy at 0 K (Hartree): -439.038127
Internal energy at 298.15 K (Hartree): -439.029208
Enthalpy at 298.15 K (Hartree): -439.028263
Free energy at 298.15 K (Hartree): -439.073164
Heat capacity at 298.15 K (cal/mol K): 31.606
Atomization energy at 0 K (kcal/mol): -1720.641600671
Atomization energy at 298.15 K (kcal/mol): -1731.042562346
Atomization enthalpy at 298.15 K (kcal/mol): -1741.11784685
Atomization free energy at 298.15 K (kcal/mol): -1599.4940856221