Molecule SMILES: C1CCC(C1)(CO)CO
Rotational constants A, B, C (GHz): 2.40999, 1.23176, 1.1027
Dipole moment mu (Debye): 3.0812
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1255.6907
Zero-point vibrational energy (Hartree): 0.207132
Internal energy at 0 K (Hartree): -425.436561
Internal energy at 298.15 K (Hartree): -425.427125
Enthalpy at 298.15 K (Hartree): -425.42618
Free energy at 298.15 K (Hartree): -425.4709
Heat capacity at 298.15 K (cal/mol K): 36.46
Atomization energy at 0 K (kcal/mol): -2118.581453093
Atomization energy at 298.15 K (kcal/mol): -2133.1013838441
Atomization enthalpy at 298.15 K (kcal/mol): -2146.141648373
Atomization free energy at 298.15 K (kcal/mol): -1963.876639251