Molecule SMILES: CC1CCN1C(=O)CO
Rotational constants A, B, C (GHz): 3.17374, 1.05033, 0.83651
Dipole moment mu (Debye): 4.7745
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1397.5551
Zero-point vibrational energy (Hartree): 0.170039
Internal energy at 0 K (Hartree): -440.305648
Internal energy at 298.15 K (Hartree): -440.295925
Enthalpy at 298.15 K (Hartree): -440.294981
Free energy at 298.15 K (Hartree): -440.341119
Heat capacity at 298.15 K (cal/mol K): 34.578
Atomization energy at 0 K (kcal/mol): -1888.1708159461
Atomization energy at 298.15 K (kcal/mol): -1899.8443658731
Atomization enthalpy at 298.15 K (kcal/mol): -1911.1062698961
Atomization free energy at 298.15 K (kcal/mol): -1753.924678031