Molecule SMILES: CCC1CC1C(O)CO
Rotational constants A, B, C (GHz): 3.29919, 0.77976, 0.70468
Dipole moment mu (Debye): 2.585
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1701.6241
Zero-point vibrational energy (Hartree): 0.204353
Internal energy at 0 K (Hartree): -425.411084
Internal energy at 298.15 K (Hartree): -425.400447
Enthalpy at 298.15 K (Hartree): -425.399503
Free energy at 298.15 K (Hartree): -425.447351
Heat capacity at 298.15 K (cal/mol K): 39.038
Atomization energy at 0 K (kcal/mol): -2102.5944063001
Atomization energy at 298.15 K (kcal/mol): -2116.3606987421
Atomization enthalpy at 298.15 K (kcal/mol): -2129.40159078
Atomization free energy at 298.15 K (kcal/mol): -1949.0994298101