Molecule SMILES: CCCN1CC(=O)C1
Rotational constants A, B, C (GHz): 7.38044, 0.89003, 0.83324
Dipole moment mu (Debye): 2.6971
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1386.4521
Zero-point vibrational energy (Hartree): 0.163792
Internal energy at 0 K (Hartree): -365.05611
Internal energy at 298.15 K (Hartree): -365.047435
Enthalpy at 298.15 K (Hartree): -365.046491
Free energy at 298.15 K (Hartree): -365.089817
Heat capacity at 298.15 K (cal/mol K): 31.223
Atomization energy at 0 K (kcal/mol): -1772.107378815
Atomization energy at 298.15 K (kcal/mol): -1783.5500054301
Atomization enthalpy at 298.15 K (kcal/mol): -1794.219540957
Atomization free energy at 298.15 K (kcal/mol): -1646.137457101