Molecule SMILES: CCN1CC(O)C1C=O
Rotational constants A, B, C (GHz): 2.25018, 1.17754, 0.85951
Dipole moment mu (Debye): 3.5842
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1387.1253
Zero-point vibrational energy (Hartree): 0.16865
Internal energy at 0 K (Hartree): -440.262275
Internal energy at 298.15 K (Hartree): -440.2525
Enthalpy at 298.15 K (Hartree): -440.251556
Free energy at 298.15 K (Hartree): -440.29756
Heat capacity at 298.15 K (cal/mol K): 35.142
Atomization energy at 0 K (kcal/mol): -1860.953868089
Atomization energy at 298.15 K (kcal/mol): -1872.594787548
Atomization enthalpy at 298.15 K (kcal/mol): -1883.856691571
Atomization free energy at 298.15 K (kcal/mol): -1726.5910135