Molecule SMILES: CCC1(CC1)C(O)CO
Rotational constants A, B, C (GHz): 2.57445, 0.97458, 0.91447
Dipole moment mu (Debye): 2.6115
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1446.6805
Zero-point vibrational energy (Hartree): 0.204452
Internal energy at 0 K (Hartree): -425.407346
Internal energy at 298.15 K (Hartree): -425.396877
Enthalpy at 298.15 K (Hartree): -425.395933
Free energy at 298.15 K (Hartree): -425.44293
Heat capacity at 298.15 K (cal/mol K): 39.268
Atomization energy at 0 K (kcal/mol): -2100.2487776581
Atomization energy at 298.15 K (kcal/mol): -2114.1204916121
Atomization enthalpy at 298.15 K (kcal/mol): -2127.1613836501
Atomization free energy at 298.15 K (kcal/mol): -1946.3252125211