Molecule SMILES: CC(C)C1OC1CCO
Rotational constants A, B, C (GHz): 2.53588, 0.84891, 0.71314
Dipole moment mu (Debye): 2.825
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1681.5204
Zero-point vibrational energy (Hartree): 0.203033
Internal energy at 0 K (Hartree): -425.408511
Internal energy at 298.15 K (Hartree): -425.397546
Enthalpy at 298.15 K (Hartree): -425.396601
Free energy at 298.15 K (Hartree): -425.445557
Heat capacity at 298.15 K (cal/mol K): 39.254
Atomization energy at 0 K (kcal/mol): -2100.979825643
Atomization energy at 298.15 K (kcal/mol): -2114.540295133
Atomization enthalpy at 298.15 K (kcal/mol): -2127.580559662
Atomization free energy at 298.15 K (kcal/mol): -1947.973678664