Molecule SMILES: C1CCN=C(C1)OC=O
Rotational constants A, B, C (GHz): 4.31728, 0.9335, 0.79562
Dipole moment mu (Debye): 4.6452
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1409.9341
Zero-point vibrational energy (Hartree): 0.148523
Internal energy at 0 K (Hartree): -439.136235
Internal energy at 298.15 K (Hartree): -439.12786
Enthalpy at 298.15 K (Hartree): -439.126915
Free energy at 298.15 K (Hartree): -439.169916
Heat capacity at 298.15 K (cal/mol K): 30.562
Atomization energy at 0 K (kcal/mol): -1782.205253643
Atomization energy at 298.15 K (kcal/mol): -1792.947580214
Atomization enthalpy at 298.15 K (kcal/mol): -1803.022864718
Atomization free energy at 298.15 K (kcal/mol): -1660.20683639