Molecule SMILES: CCC(C)C(C)OC
Rotational constants A, B, C (GHz): 3.58358, 1.12317, 0.91314
Dipole moment mu (Debye): 1.0264
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 1374.4738
Zero-point vibrational energy (Hartree): 0.220716
Internal energy at 0 K (Hartree): -351.408443
Internal energy at 298.15 K (Hartree): -351.397626
Enthalpy at 298.15 K (Hartree): -351.396682
Free energy at 298.15 K (Hartree): -351.444224
Heat capacity at 298.15 K (cal/mol K): 38.807
Atomization energy at 0 K (kcal/mol): -2141.118438828
Atomization energy at 298.15 K (kcal/mol): -2155.6603323941
Atomization enthalpy at 298.15 K (kcal/mol): -2169.294847946
Atomization free energy at 298.15 K (kcal/mol): -1983.3306732691