Molecule SMILES: O=C1CN2C1CCC2=O
Rotational constants A, B, C (GHz): 3.08338, 1.48471, 1.11928
Dipole moment mu (Debye): 2.4135
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1052.7643
Zero-point vibrational energy (Hartree): 0.125551
Internal energy at 0 K (Hartree): -437.923684
Internal energy at 298.15 K (Hartree): -437.916343
Enthalpy at 298.15 K (Hartree): -437.915399
Free energy at 298.15 K (Hartree): -437.955931
Heat capacity at 298.15 K (cal/mol K): 27.716
Atomization energy at 0 K (kcal/mol): -1649.170208098
Atomization energy at 298.15 K (kcal/mol): -1658.784273487
Atomization enthalpy at 298.15 K (kcal/mol): -1667.67419349
Atomization free energy at 298.15 K (kcal/mol): -1539.642904711