Molecule SMILES: C1CC=CNC(=O)OC1
Rotational constants A, B, C (GHz): 2.42996, 1.73911, 1.15233
Dipole moment mu (Debye): 3.1971
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1070.6078
Zero-point vibrational energy (Hartree): 0.150142
Internal energy at 0 K (Hartree): -439.126267
Internal energy at 298.15 K (Hartree): -439.118329
Enthalpy at 298.15 K (Hartree): -439.117384
Free energy at 298.15 K (Hartree): -439.158939
Heat capacity at 298.15 K (cal/mol K): 30.314
Atomization energy at 0 K (kcal/mol): -1775.950243931
Atomization energy at 298.15 K (kcal/mol): -1786.966791935
Atomization enthalpy at 298.15 K (kcal/mol): -1797.042076439
Atomization free energy at 298.15 K (kcal/mol): -1653.318670097