Molecule SMILES: CCCC(C)C1CO1
Rotational constants A, B, C (GHz): 4.60874, 0.94678, 0.86327
Dipole moment mu (Debye): 1.6917
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3477
Electronic spatial extent r2 (Bohr^2): 1422.1234
Zero-point vibrational energy (Hartree): 0.198885
Internal energy at 0 K (Hartree): -350.19175
Internal energy at 298.15 K (Hartree): -350.182102
Enthalpy at 298.15 K (Hartree): -350.181158
Free energy at 298.15 K (Hartree): -350.226672
Heat capacity at 298.15 K (cal/mol K): 34.766
Atomization energy at 0 K (kcal/mol): -2005.4842510051
Atomization energy at 298.15 K (kcal/mol): -2018.9825971041
Atomization enthalpy at 298.15 K (kcal/mol): -2031.431120646
Atomization free energy at 298.15 K (kcal/mol): -1860.5284169871