Molecule SMILES: CCCC1(C)COC1C
Rotational constants A, B, C (GHz): 2.35032, 0.99044, 0.91761
Dipole moment mu (Debye): 1.7939
Isotropic polarizability alpha (Bohr^3): 88.89
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1507.7472
Zero-point vibrational energy (Hartree): 0.227044
Internal energy at 0 K (Hartree): -389.487771
Internal energy at 298.15 K (Hartree): -389.476939
Enthalpy at 298.15 K (Hartree): -389.475995
Free energy at 298.15 K (Hartree): -389.523817
Heat capacity at 298.15 K (cal/mol K): 39.911
Atomization energy at 0 K (kcal/mol): -2287.0494218321
Atomization energy at 298.15 K (kcal/mol): -2302.4710830161
Atomization enthalpy at 298.15 K (kcal/mol): -2316.697967064
Atomization free energy at 298.15 K (kcal/mol): -2120.3008277531