Molecule SMILES: CCCC1(C)OC1C
Rotational constants A, B, C (GHz): 3.02617, 1.24715, 1.02657
Dipole moment mu (Debye): 1.6591
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3431
Electronic spatial extent r2 (Bohr^2): 1274.0536
Zero-point vibrational energy (Hartree): 0.197603
Internal energy at 0 K (Hartree): -350.205843
Internal energy at 298.15 K (Hartree): -350.195829
Enthalpy at 298.15 K (Hartree): -350.194885
Free energy at 298.15 K (Hartree): -350.240854
Heat capacity at 298.15 K (cal/mol K): 36.202
Atomization energy at 0 K (kcal/mol): -2014.3277353421
Atomization energy at 298.15 K (kcal/mol): -2027.5964131471
Atomization enthalpy at 298.15 K (kcal/mol): -2040.044936689
Atomization free energy at 298.15 K (kcal/mol): -1869.4277496251