Molecule SMILES: CC(C)(C)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.05976, 1.46735, 1.22132
Dipole moment mu (Debye): 1.2093
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1192.8518
Zero-point vibrational energy (Hartree): 0.202099
Internal energy at 0 K (Hartree): -425.408766
Internal energy at 298.15 K (Hartree): -425.398073
Enthalpy at 298.15 K (Hartree): -425.397129
Free energy at 298.15 K (Hartree): -425.443287
Heat capacity at 298.15 K (cal/mol K): 41.641
Atomization energy at 0 K (kcal/mol): -2101.1398404381
Atomization energy at 298.15 K (kcal/mol): -2114.8709923761
Atomization enthalpy at 298.15 K (kcal/mol): -2127.9118844141
Atomization free energy at 298.15 K (kcal/mol): -1946.5492332341