Molecule SMILES: OC1CC2(CC2)C1=O
Rotational constants A, B, C (GHz): 3.72064, 1.67968, 1.3302
Dipole moment mu (Debye): 2.0991
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 932.6174
Zero-point vibrational energy (Hartree): 0.129157
Internal energy at 0 K (Hartree): -383.728258
Internal energy at 298.15 K (Hartree): -383.720283
Enthalpy at 298.15 K (Hartree): -383.719339
Free energy at 298.15 K (Hartree): -383.761036
Heat capacity at 298.15 K (cal/mol K): 28.895
Atomization energy at 0 K (kcal/mol): -1578.990856556
Atomization energy at 298.15 K (kcal/mol): -1588.207081239
Atomization enthalpy at 298.15 K (kcal/mol): -1597.097628751
Atomization free energy at 298.15 K (kcal/mol): -1472.5465048861