Molecule SMILES: CCCC(C)C1(C)CO1
Rotational constants A, B, C (GHz): 2.76652, 0.87469, 0.77879
Dipole moment mu (Debye): 1.6945
Isotropic polarizability alpha (Bohr^3): 89.14
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3419
Electronic spatial extent r2 (Bohr^2): 1643.2092
Zero-point vibrational energy (Hartree): 0.226567
Internal energy at 0 K (Hartree): -389.484934
Internal energy at 298.15 K (Hartree): -389.473893
Enthalpy at 298.15 K (Hartree): -389.472948
Free energy at 298.15 K (Hartree): -389.5216
Heat capacity at 298.15 K (cal/mol K): 40.691
Atomization energy at 0 K (kcal/mol): -2285.2691787991
Atomization energy at 298.15 K (kcal/mol): -2300.5596906021
Atomization enthalpy at 298.15 K (kcal/mol): -2314.785947141
Atomization free energy at 298.15 K (kcal/mol): -2118.9096403