Molecule SMILES: CCCOCC1(CC1)O
Rotational constants A, B, C (GHz): 4.77032, 0.61408, 0.59671
Dipole moment mu (Debye): 1.9662
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1992.1668
Zero-point vibrational energy (Hartree): 0.20339
Internal energy at 0 K (Hartree): -425.40742
Internal energy at 298.15 K (Hartree): -425.396742
Enthalpy at 298.15 K (Hartree): -425.395798
Free energy at 298.15 K (Hartree): -425.444113
Heat capacity at 298.15 K (cal/mol K): 38.698
Atomization energy at 0 K (kcal/mol): -2100.2952133241
Atomization energy at 298.15 K (kcal/mol): -2114.0357778971
Atomization enthalpy at 298.15 K (kcal/mol): -2127.076669935
Atomization free energy at 298.15 K (kcal/mol): -1947.067555668