Molecule SMILES: CCCC1(C)OC1(C)C
Rotational constants A, B, C (GHz): 2.82337, 0.95909, 0.81649
Dipole moment mu (Debye): 1.6188
Isotropic polarizability alpha (Bohr^3): 89.91
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1578.0135
Zero-point vibrational energy (Hartree): 0.225061
Internal energy at 0 K (Hartree): -389.497216
Internal energy at 298.15 K (Hartree): -389.485638
Enthalpy at 298.15 K (Hartree): -389.484693
Free energy at 298.15 K (Hartree): -389.533944
Heat capacity at 298.15 K (cal/mol K): 42.25
Atomization energy at 0 K (kcal/mol): -2292.976244337
Atomization energy at 298.15 K (kcal/mol): -2307.9297838071
Atomization enthalpy at 298.15 K (kcal/mol): -2322.156040346
Atomization free energy at 298.15 K (kcal/mol): -2126.6556113961