Molecule SMILES: CC1(C)C(C)(O)C1(C)O
Rotational constants A, B, C (GHz): 1.58718, 1.58693, 1.54674
Dipole moment mu (Debye): 2.0342
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1165.2308
Zero-point vibrational energy (Hartree): 0.200906
Internal energy at 0 K (Hartree): -425.419371
Internal energy at 298.15 K (Hartree): -425.40796
Enthalpy at 298.15 K (Hartree): -425.407016
Free energy at 298.15 K (Hartree): -425.454259
Heat capacity at 298.15 K (cal/mol K): 43.103
Atomization energy at 0 K (kcal/mol): -2107.7945733831
Atomization energy at 298.15 K (kcal/mol): -2121.0751738591
Atomization enthalpy at 298.15 K (kcal/mol): -2134.116065897
Atomization free energy at 298.15 K (kcal/mol): -1953.434261982