Molecule SMILES: CCC(C)C1OCC1O
Rotational constants A, B, C (GHz): 2.6089, 1.07374, 0.8683
Dipole moment mu (Debye): 2.4119
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1445.7739
Zero-point vibrational energy (Hartree): 0.203892
Internal energy at 0 K (Hartree): -425.410554
Internal energy at 298.15 K (Hartree): -425.399978
Enthalpy at 298.15 K (Hartree): -425.399034
Free energy at 298.15 K (Hartree): -425.446679
Heat capacity at 298.15 K (cal/mol K): 38.287
Atomization energy at 0 K (kcal/mol): -2102.2618265301
Atomization energy at 298.15 K (kcal/mol): -2116.066397021
Atomization enthalpy at 298.15 K (kcal/mol): -2129.107289059
Atomization free energy at 298.15 K (kcal/mol): -1948.6777437621