Molecule SMILES: CCCC1COC1(C)C
Rotational constants A, B, C (GHz): 2.98281, 0.84059, 0.78419
Dipole moment mu (Debye): 1.7879
Isotropic polarizability alpha (Bohr^3): 89.02
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1654.3212
Zero-point vibrational energy (Hartree): 0.226753
Internal energy at 0 K (Hartree): -389.493057
Internal energy at 298.15 K (Hartree): -389.482166
Enthalpy at 298.15 K (Hartree): -389.481222
Free energy at 298.15 K (Hartree): -389.529368
Heat capacity at 298.15 K (cal/mol K): 40.064
Atomization energy at 0 K (kcal/mol): -2290.3664344061
Atomization energy at 298.15 K (kcal/mol): -2305.7510725591
Atomization enthalpy at 298.15 K (kcal/mol): -2319.977956607
Atomization free energy at 298.15 K (kcal/mol): -2123.784130212