Molecule SMILES: CN1CC1C(O)CCO
Rotational constants A, B, C (GHz): 3.59717, 0.74805, 0.67501
Dipole moment mu (Debye): 1.0795
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1712.4648
Zero-point vibrational energy (Hartree): 0.191747
Internal energy at 0 K (Hartree): -441.438516
Internal energy at 298.15 K (Hartree): -441.42765
Enthalpy at 298.15 K (Hartree): -441.426706
Free energy at 298.15 K (Hartree): -441.475047
Heat capacity at 298.15 K (cal/mol K): 38.741
Atomization energy at 0 K (kcal/mol): -1971.204061844
Atomization energy at 298.15 K (kcal/mol): -1983.9374744721
Atomization enthalpy at 298.15 K (kcal/mol): -1996.385370505
Atomization free energy at 298.15 K (kcal/mol): -1824.252121697