Molecule SMILES: CCC1C(O)CC1CO
Rotational constants A, B, C (GHz): 2.43066, 1.08543, 0.92605
Dipole moment mu (Debye): 0.7815
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1402.2689
Zero-point vibrational energy (Hartree): 0.204529
Internal energy at 0 K (Hartree): -425.409399
Internal energy at 298.15 K (Hartree): -425.398959
Enthalpy at 298.15 K (Hartree): -425.398015
Free energy at 298.15 K (Hartree): -425.444772
Heat capacity at 298.15 K (cal/mol K): 38.599
Atomization energy at 0 K (kcal/mol): -2101.5370536351
Atomization energy at 298.15 K (kcal/mol): -2115.42696535
Atomization enthalpy at 298.15 K (kcal/mol): -2128.467857388
Atomization free energy at 298.15 K (kcal/mol): -1947.481084099