Molecule SMILES: CN1CC1C(C=O)C=O
Rotational constants A, B, C (GHz): 1.91675, 1.37125, 0.92189
Dipole moment mu (Debye): 2.0983
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1284.9954
Zero-point vibrational energy (Hartree): 0.143975
Internal energy at 0 K (Hartree): -439.05605
Internal energy at 298.15 K (Hartree): -439.046213
Enthalpy at 298.15 K (Hartree): -439.045269
Free energy at 298.15 K (Hartree): -439.092399
Heat capacity at 298.15 K (cal/mol K): 33.75
Atomization energy at 0 K (kcal/mol): -1731.8884444781
Atomization energy at 298.15 K (kcal/mol): -1741.7133528911
Atomization enthalpy at 298.15 K (kcal/mol): -1751.789264904
Atomization free energy at 298.15 K (kcal/mol): -1611.564221237