Molecule SMILES: CC(C)COCCO
Rotational constants A, B, C (GHz): 4.48233, 0.86597, 0.76102
Dipole moment mu (Debye): 2.1833
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 1548.6626
Zero-point vibrational energy (Hartree): 0.198009
Internal energy at 0 K (Hartree): -387.337527
Internal energy at 298.15 K (Hartree): -387.327184
Enthalpy at 298.15 K (Hartree): -387.32624
Free energy at 298.15 K (Hartree): -387.373646
Heat capacity at 298.15 K (cal/mol K): 36.43
Atomization energy at 0 K (kcal/mol): -1960.2847777351
Atomization energy at 298.15 K (kcal/mol): -1973.34637757
Atomization enthalpy at 298.15 K (kcal/mol): -1985.794901112
Atomization free energy at 298.15 K (kcal/mol): -1815.8240483181