Molecule SMILES: CN1CCC1C(=O)C=O
Rotational constants A, B, C (GHz): 2.26712, 1.3221, 1.14173
Dipole moment mu (Debye): 1.9649
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.09
HOMO-LUMO gap (Hartree): 0.1346
Electronic spatial extent r2 (Bohr^2): 1177.8854
Zero-point vibrational energy (Hartree): 0.145362
Internal energy at 0 K (Hartree): -439.070021
Internal energy at 298.15 K (Hartree): -439.060642
Enthalpy at 298.15 K (Hartree): -439.059697
Free energy at 298.15 K (Hartree): -439.105147
Heat capacity at 298.15 K (cal/mol K): 32.694
Atomization energy at 0 K (kcal/mol): -1740.655372717
Atomization energy at 298.15 K (kcal/mol): -1750.767680252
Atomization enthalpy at 298.15 K (kcal/mol): -1760.842964756
Atomization free energy at 298.15 K (kcal/mol): -1619.563705969