Molecule SMILES: CCC1CCC1(O)C=O
Rotational constants A, B, C (GHz): 2.28893, 1.12337, 1.06835
Dipole moment mu (Debye): 2.8652
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1309.878
Zero-point vibrational energy (Hartree): 0.179534
Internal energy at 0 K (Hartree): -424.22886
Internal energy at 298.15 K (Hartree): -424.218605
Enthalpy at 298.15 K (Hartree): -424.217661
Free energy at 298.15 K (Hartree): -424.264647
Heat capacity at 298.15 K (cal/mol K): 36.941
Atomization energy at 0 K (kcal/mol): -1988.5898261981
Atomization energy at 298.15 K (kcal/mol): -2000.8187215901
Atomization enthalpy at 298.15 K (kcal/mol): -2012.6736216181
Atomization free energy at 298.15 K (kcal/mol): -1848.1646071601