Molecule SMILES: CCN1CC1COC=O
Rotational constants A, B, C (GHz): 2.7648, 0.89562, 0.79336
Dipole moment mu (Debye): 2.8416
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1519.6058
Zero-point vibrational energy (Hartree): 0.169041
Internal energy at 0 K (Hartree): -440.270857
Internal energy at 298.15 K (Hartree): -440.260947
Enthalpy at 298.15 K (Hartree): -440.260002
Free energy at 298.15 K (Hartree): -440.307232
Heat capacity at 298.15 K (cal/mol K): 34.607
Atomization energy at 0 K (kcal/mol): -1866.339150327
Atomization energy at 298.15 K (kcal/mol): -1877.895356071
Atomization enthalpy at 298.15 K (kcal/mol): -1889.156632585
Atomization free energy at 298.15 K (kcal/mol): -1732.660280548