Molecule SMILES: CCC1(CO)C2CC1O2
Rotational constants A, B, C (GHz): 2.03255, 1.63946, 1.11448
Dipole moment mu (Debye): 1.5765
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1175.2673
Zero-point vibrational energy (Hartree): 0.181546
Internal energy at 0 K (Hartree): -424.1453
Internal energy at 298.15 K (Hartree): -424.136172
Enthalpy at 298.15 K (Hartree): -424.135228
Free energy at 298.15 K (Hartree): -424.179222
Heat capacity at 298.15 K (cal/mol K): 34.896
Atomization energy at 0 K (kcal/mol): -1936.1551741581
Atomization energy at 298.15 K (kcal/mol): -1949.091272193
Atomization enthalpy at 298.15 K (kcal/mol): -1960.946172221
Atomization free energy at 298.15 K (kcal/mol): -1794.559650835