Molecule SMILES: CN1CCOC(=O)C=C1
Rotational constants A, B, C (GHz): 3.41859, 1.22508, 0.94981
Dipole moment mu (Debye): 6.8114
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1224.4476
Zero-point vibrational energy (Hartree): 0.149153
Internal energy at 0 K (Hartree): -439.120236
Internal energy at 298.15 K (Hartree): -439.11183
Enthalpy at 298.15 K (Hartree): -439.110886
Free energy at 298.15 K (Hartree): -439.153597
Heat capacity at 298.15 K (cal/mol K): 30.944
Atomization energy at 0 K (kcal/mol): -1772.165737152
Atomization energy at 298.15 K (kcal/mol): -1782.888610944
Atomization enthalpy at 298.15 K (kcal/mol): -1792.964522957
Atomization free energy at 298.15 K (kcal/mol): -1649.966517019