Molecule SMILES: CC(C)(C1(CC1)O)O
Rotational constants A, B, C (GHz): 2.72919, 1.83102, 1.60751
Dipole moment mu (Debye): 2.1837
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 937.4486
Zero-point vibrational energy (Hartree): 0.174286
Internal energy at 0 K (Hartree): -386.12937
Internal energy at 298.15 K (Hartree): -386.120232
Enthalpy at 298.15 K (Hartree): -386.119288
Free energy at 298.15 K (Hartree): -386.162123
Heat capacity at 298.15 K (cal/mol K): 35.836
Atomization energy at 0 K (kcal/mol): -1830.0070067361
Atomization energy at 298.15 K (kcal/mol): -1842.047649428
Atomization enthalpy at 298.15 K (kcal/mol): -1853.31018096
Atomization free energy at 298.15 K (kcal/mol): -1696.805043797