Molecule SMILES: CCCOC1C(C)C1C
Rotational constants A, B, C (GHz): 3.04167, 0.76997, 0.71954
Dipole moment mu (Debye): 0.881
Isotropic polarizability alpha (Bohr^3): 90.42
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1775.367
Zero-point vibrational energy (Hartree): 0.226586
Internal energy at 0 K (Hartree): -389.479726
Internal energy at 298.15 K (Hartree): -389.46839
Enthalpy at 298.15 K (Hartree): -389.467445
Free energy at 298.15 K (Hartree): -389.516905
Heat capacity at 298.15 K (cal/mol K): 40.53
Atomization energy at 0 K (kcal/mol): -2282.0011119271
Atomization energy at 298.15 K (kcal/mol): -2297.106508575
Atomization enthalpy at 298.15 K (kcal/mol): -2311.332765114
Atomization free energy at 298.15 K (kcal/mol): -2115.963485545