Molecule SMILES: CC(C)C(C)(C)C(C)O
Rotational constants A, B, C (GHz): 2.09986, 1.20404, 1.06767
Dipole moment mu (Debye): 1.4192
Isotropic polarizability alpha (Bohr^3): 91.36
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1377.5636
Zero-point vibrational energy (Hartree): 0.248776
Internal energy at 0 K (Hartree): -390.700766
Internal energy at 298.15 K (Hartree): -390.688802
Enthalpy at 298.15 K (Hartree): -390.687858
Free energy at 298.15 K (Hartree): -390.736689
Heat capacity at 298.15 K (cal/mol K): 45.722
Atomization energy at 0 K (kcal/mol): -2420.3630813731
Atomization energy at 298.15 K (kcal/mol): -2436.8515078571
Atomization enthalpy at 298.15 K (kcal/mol): -2452.264383915
Atomization free energy at 298.15 K (kcal/mol): -2240.1663419151