Molecule SMILES: CC(C)C(C)C(C)(C)O
Rotational constants A, B, C (GHz): 2.15017, 1.20638, 0.9596
Dipole moment mu (Debye): 1.2702
Isotropic polarizability alpha (Bohr^3): 91.84
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1433.5961
Zero-point vibrational energy (Hartree): 0.248726
Internal energy at 0 K (Hartree): -390.702996
Internal energy at 298.15 K (Hartree): -390.691154
Enthalpy at 298.15 K (Hartree): -390.69021
Free energy at 298.15 K (Hartree): -390.739212
Heat capacity at 298.15 K (cal/mol K): 45.467
Atomization energy at 0 K (kcal/mol): -2421.762426443
Atomization energy at 298.15 K (kcal/mol): -2438.3274090251
Atomization enthalpy at 298.15 K (kcal/mol): -2453.740285083
Atomization free energy at 298.15 K (kcal/mol): -2241.7495471221