Molecule SMILES: CC(C)CC(O)C(C)C
Rotational constants A, B, C (GHz): 2.8362, 0.78348, 0.72339
Dipole moment mu (Debye): 1.3372
Isotropic polarizability alpha (Bohr^3): 92.63
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1791.3944
Zero-point vibrational energy (Hartree): 0.249189
Internal energy at 0 K (Hartree): -390.709023
Internal energy at 298.15 K (Hartree): -390.696948
Enthalpy at 298.15 K (Hartree): -390.696004
Free energy at 298.15 K (Hartree): -390.746603
Heat capacity at 298.15 K (cal/mol K): 44.556
Atomization energy at 0 K (kcal/mol): -2425.5444231861
Atomization energy at 298.15 K (kcal/mol): -2441.9631961711
Atomization enthalpy at 298.15 K (kcal/mol): -2457.376072229
Atomization free energy at 298.15 K (kcal/mol): -2246.387466141