Molecule SMILES: CCN1CC(O)CC1=O
Rotational constants A, B, C (GHz): 2.25869, 1.37519, 1.02406
Dipole moment mu (Debye): 3.2125
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1243.9782
Zero-point vibrational energy (Hartree): 0.171253
Internal energy at 0 K (Hartree): -440.334725
Internal energy at 298.15 K (Hartree): -440.325354
Enthalpy at 298.15 K (Hartree): -440.32441
Free energy at 298.15 K (Hartree): -440.369621
Heat capacity at 298.15 K (cal/mol K): 34.153
Atomization energy at 0 K (kcal/mol): -1906.416895139
Atomization energy at 298.15 K (kcal/mol): -1918.311328234
Atomization enthalpy at 298.15 K (kcal/mol): -1929.573232257
Atomization free energy at 298.15 K (kcal/mol): -1771.809939549