Molecule SMILES: CCCC(C)CC1CO1
Rotational constants A, B, C (GHz): 3.75203, 0.62278, 0.58568
Dipole moment mu (Debye): 1.5936
Isotropic polarizability alpha (Bohr^3): 90.29
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3452
Electronic spatial extent r2 (Bohr^2): 2029.534
Zero-point vibrational energy (Hartree): 0.227149
Internal energy at 0 K (Hartree): -389.480448
Internal energy at 298.15 K (Hartree): -389.46944
Enthalpy at 298.15 K (Hartree): -389.468496
Free energy at 298.15 K (Hartree): -389.51765
Heat capacity at 298.15 K (cal/mol K): 39.667
Atomization energy at 0 K (kcal/mol): -2282.4541734251
Atomization energy at 298.15 K (kcal/mol): -2297.7653930251
Atomization enthalpy at 298.15 K (kcal/mol): -2311.992277073
Atomization free energy at 298.15 K (kcal/mol): -2116.4309797501