Molecule SMILES: COC1C(C)CCC1O
Rotational constants A, B, C (GHz): 1.8973, 1.71075, 1.02207
Dipole moment mu (Debye): 1.4964
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1255.6038
Zero-point vibrational energy (Hartree): 0.205862
Internal energy at 0 K (Hartree): -425.433047
Internal energy at 298.15 K (Hartree): -425.423222
Enthalpy at 298.15 K (Hartree): -425.422278
Free energy at 298.15 K (Hartree): -425.468163
Heat capacity at 298.15 K (cal/mol K): 36.952
Atomization energy at 0 K (kcal/mol): -2116.3763864671
Atomization energy at 298.15 K (kcal/mol): -2130.6522162171
Atomization enthalpy at 298.15 K (kcal/mol): -2143.693108255
Atomization free energy at 298.15 K (kcal/mol): -1962.1591471181