Molecule SMILES: C1C(CN1CCO)C=O
Rotational constants A, B, C (GHz): 4.04996, 0.78634, 0.74179
Dipole moment mu (Debye): 2.1967
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1560.4322
Zero-point vibrational energy (Hartree): 0.169615
Internal energy at 0 K (Hartree): -440.256029
Internal energy at 298.15 K (Hartree): -440.246357
Enthalpy at 298.15 K (Hartree): -440.245413
Free energy at 298.15 K (Hartree): -440.292076
Heat capacity at 298.15 K (cal/mol K): 34.131
Atomization energy at 0 K (kcal/mol): -1857.0344468751
Atomization energy at 298.15 K (kcal/mol): -1868.739999761
Atomization enthalpy at 298.15 K (kcal/mol): -1880.001903784
Atomization free energy at 298.15 K (kcal/mol): -1723.149754144