Molecule SMILES: C1CCN=COC(=O)C1
Rotational constants A, B, C (GHz): 2.29247, 1.69781, 1.26116
Dipole moment mu (Debye): 2.8902
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1045.107
Zero-point vibrational energy (Hartree): 0.149148
Internal energy at 0 K (Hartree): -439.12166
Internal energy at 298.15 K (Hartree): -439.113742
Enthalpy at 298.15 K (Hartree): -439.112797
Free energy at 298.15 K (Hartree): -439.154344
Heat capacity at 298.15 K (cal/mol K): 30.136
Atomization energy at 0 K (kcal/mol): -1773.0593099681
Atomization energy at 298.15 K (kcal/mol): -1784.088408152
Atomization enthalpy at 298.15 K (kcal/mol): -1794.163692656
Atomization free energy at 298.15 K (kcal/mol): -1650.435266242