Molecule SMILES: C1CC(C1)OCCCO
Rotational constants A, B, C (GHz): 6.59335, 0.51788, 0.49975
Dipole moment mu (Debye): 2.2575
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 2231.8293
Zero-point vibrational energy (Hartree): 0.204602
Internal energy at 0 K (Hartree): -425.402399
Internal energy at 298.15 K (Hartree): -425.391974
Enthalpy at 298.15 K (Hartree): -425.39103
Free energy at 298.15 K (Hartree): -425.43935
Heat capacity at 298.15 K (cal/mol K): 36.96
Atomization energy at 0 K (kcal/mol): -2097.1444906351
Atomization energy at 298.15 K (kcal/mol): -2111.043814985
Atomization enthalpy at 298.15 K (kcal/mol): -2124.084707023
Atomization free energy at 298.15 K (kcal/mol): -1944.078730301