Molecule SMILES: CC(C)(C)C(O)C1CO1
Rotational constants A, B, C (GHz): 2.69645, 1.14544, 1.05455
Dipole moment mu (Debye): 1.588
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1299.4625
Zero-point vibrational energy (Hartree): 0.203227
Internal energy at 0 K (Hartree): -425.410682
Internal energy at 298.15 K (Hartree): -425.40035
Enthalpy at 298.15 K (Hartree): -425.399406
Free energy at 298.15 K (Hartree): -425.445383
Heat capacity at 298.15 K (cal/mol K): 39.485
Atomization energy at 0 K (kcal/mol): -2102.3421476821
Atomization energy at 298.15 K (kcal/mol): -2116.2998303691
Atomization enthalpy at 298.15 K (kcal/mol): -2129.340722407
Atomization free energy at 298.15 K (kcal/mol): -1947.8644920981