Molecule SMILES: CCC1(C)CC(O)C1O
Rotational constants A, B, C (GHz): 2.54389, 1.1246, 1.05231
Dipole moment mu (Debye): 1.1909
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1316.5276
Zero-point vibrational energy (Hartree): 0.203977
Internal energy at 0 K (Hartree): -425.419213
Internal energy at 298.15 K (Hartree): -425.408817
Enthalpy at 298.15 K (Hartree): -425.407872
Free energy at 298.15 K (Hartree): -425.45411
Heat capacity at 298.15 K (cal/mol K): 39.396
Atomization energy at 0 K (kcal/mol): -2107.6954269611
Atomization energy at 298.15 K (kcal/mol): -2121.6129490721
Atomization enthalpy at 298.15 K (kcal/mol): -2134.653213601
Atomization free energy at 298.15 K (kcal/mol): -1953.3407631411