Molecule SMILES: CC(=O)C1CN1C1CC1
Rotational constants A, B, C (GHz): 2.94891, 1.08943, 0.97209
Dipole moment mu (Debye): 1.7449
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1324.588
Zero-point vibrational energy (Hartree): 0.169167
Internal energy at 0 K (Hartree): -403.121799
Internal energy at 298.15 K (Hartree): -403.112506
Enthalpy at 298.15 K (Hartree): -403.111561
Free energy at 298.15 K (Hartree): -403.156533
Heat capacity at 298.15 K (cal/mol K): 34.331
Atomization energy at 0 K (kcal/mol): -1909.4797665681
Atomization energy at 298.15 K (kcal/mol): -1921.423772874
Atomization enthalpy at 298.15 K (kcal/mol): -1932.685049388
Atomization free energy at 298.15 K (kcal/mol): -1775.027178192