Molecule SMILES: CC1COC1CCCO
Rotational constants A, B, C (GHz): 3.72786, 0.6743, 0.60798
Dipole moment mu (Debye): 2.7359
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1883.8301
Zero-point vibrational energy (Hartree): 0.204378
Internal energy at 0 K (Hartree): -425.406383
Internal energy at 298.15 K (Hartree): -425.395749
Enthalpy at 298.15 K (Hartree): -425.394805
Free energy at 298.15 K (Hartree): -425.443624
Heat capacity at 298.15 K (cal/mol K): 37.486
Atomization energy at 0 K (kcal/mol): -2099.6444864911
Atomization energy at 298.15 K (kcal/mol): -2113.4126614601
Atomization enthalpy at 298.15 K (kcal/mol): -2126.453553498
Atomization free energy at 298.15 K (kcal/mol): -1946.760703767