Molecule SMILES: OCC(O)C1CN=CO1
Rotational constants A, B, C (GHz): 4.11123, 0.9644, 0.92907
Dipole moment mu (Debye): 1.1655
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1289.1199
Zero-point vibrational energy (Hartree): 0.148323
Internal energy at 0 K (Hartree): -476.226062
Internal energy at 298.15 K (Hartree): -476.217384
Enthalpy at 298.15 K (Hartree): -476.21644
Free energy at 298.15 K (Hartree): -476.260058
Heat capacity at 298.15 K (cal/mol K): 31.776
Atomization energy at 0 K (kcal/mol): -1701.8966518231
Atomization energy at 298.15 K (kcal/mol): -1712.448215658
Atomization enthalpy at 298.15 K (kcal/mol): -1722.524127671
Atomization free energy at 298.15 K (kcal/mol): -1579.839876233