Molecule SMILES: CCN1CC(=O)C1CO
Rotational constants A, B, C (GHz): 2.25485, 1.23387, 0.93519
Dipole moment mu (Debye): 4.0175
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1326.2967
Zero-point vibrational energy (Hartree): 0.169164
Internal energy at 0 K (Hartree): -440.274634
Internal energy at 298.15 K (Hartree): -440.265064
Enthalpy at 298.15 K (Hartree): -440.26412
Free energy at 298.15 K (Hartree): -440.309467
Heat capacity at 298.15 K (cal/mol K): 34.829
Atomization energy at 0 K (kcal/mol): -1868.70925182
Atomization energy at 298.15 K (kcal/mol): -1880.478810624
Atomization enthalpy at 298.15 K (kcal/mol): -1891.740714647
Atomization free energy at 298.15 K (kcal/mol): -1734.062763163