Molecule SMILES: CCC1(CN1)C1(O)CC1
Rotational constants A, B, C (GHz): 2.61245, 1.25805, 1.09372
Dipole moment mu (Debye): 2.3625
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1246.6663
Zero-point vibrational energy (Hartree): 0.192872
Internal energy at 0 K (Hartree): -404.306963
Internal energy at 298.15 K (Hartree): -404.297134
Enthalpy at 298.15 K (Hartree): -404.29619
Free energy at 298.15 K (Hartree): -404.341799
Heat capacity at 298.15 K (cal/mol K): 37.533
Atomization energy at 0 K (kcal/mol): -2025.32922313
Atomization energy at 298.15 K (kcal/mol): -2038.7139901001
Atomization enthalpy at 298.15 K (kcal/mol): -2051.161886133
Atomization free energy at 298.15 K (kcal/mol): -1877.5696789