Molecule SMILES: CC1(O)CC1N1CC1
Rotational constants A, B, C (GHz): 3.9671, 1.32474, 1.2559
Dipole moment mu (Debye): 0.5363
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1063.388
Zero-point vibrational energy (Hartree): 0.163736
Internal energy at 0 K (Hartree): -365.012404
Internal energy at 298.15 K (Hartree): -365.003867
Enthalpy at 298.15 K (Hartree): -365.002922
Free energy at 298.15 K (Hartree): -365.045191
Heat capacity at 298.15 K (cal/mol K): 32.377
Atomization energy at 0 K (kcal/mol): -1744.6814704611
Atomization energy at 298.15 K (kcal/mol): -1756.210693318
Atomization enthalpy at 298.15 K (kcal/mol): -1766.879601336
Atomization free energy at 298.15 K (kcal/mol): -1618.134240467