Molecule SMILES: CCCC1(CC)OC1C
Rotational constants A, B, C (GHz): 1.66952, 1.26966, 0.82129
Dipole moment mu (Debye): 1.7886
Isotropic polarizability alpha (Bohr^3): 89.22
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1557.3792
Zero-point vibrational energy (Hartree): 0.226207
Internal energy at 0 K (Hartree): -389.493004
Internal energy at 298.15 K (Hartree): -389.481685
Enthalpy at 298.15 K (Hartree): -389.480741
Free energy at 298.15 K (Hartree): -389.530181
Heat capacity at 298.15 K (cal/mol K): 41.022
Atomization energy at 0 K (kcal/mol): -2290.333176429
Atomization energy at 298.15 K (kcal/mol): -2305.4492407301
Atomization enthalpy at 298.15 K (kcal/mol): -2319.676124778
Atomization free energy at 298.15 K (kcal/mol): -2124.2942950291