Molecule SMILES: COC1CC1NCC=O
Rotational constants A, B, C (GHz): 3.14338, 0.75589, 0.65838
Dipole moment mu (Debye): 3.2266
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1706.6441
Zero-point vibrational energy (Hartree): 0.168288
Internal energy at 0 K (Hartree): -440.2447
Internal energy at 298.15 K (Hartree): -440.234563
Enthalpy at 298.15 K (Hartree): -440.233618
Free energy at 298.15 K (Hartree): -440.281239
Heat capacity at 298.15 K (cal/mol K): 35.372
Atomization energy at 0 K (kcal/mol): -1849.9253974141
Atomization energy at 298.15 K (kcal/mol): -1861.339158615
Atomization enthalpy at 298.15 K (kcal/mol): -1872.600435129
Atomization free energy at 298.15 K (kcal/mol): -1716.3494391111