Molecule SMILES: OCC1CN=C(CO)N1
Rotational constants A, B, C (GHz): 3.31748, 0.97765, 0.84184
Dipole moment mu (Debye): 4.0331
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1388.2719
Zero-point vibrational energy (Hartree): 0.160124
Internal energy at 0 K (Hartree): -456.349571
Internal energy at 298.15 K (Hartree): -456.340353
Enthalpy at 298.15 K (Hartree): -456.339409
Free energy at 298.15 K (Hartree): -456.384029
Heat capacity at 298.15 K (cal/mol K): 33.599
Atomization energy at 0 K (kcal/mol): -1767.1287224091
Atomization energy at 298.15 K (kcal/mol): -1778.2299841281
Atomization enthalpy at 298.15 K (kcal/mol): -1788.898892146
Atomization free energy at 298.15 K (kcal/mol): -1638.624291844