Molecule SMILES: CC(C)C(C)C(C)O
Rotational constants A, B, C (GHz): 2.80855, 1.30672, 1.13346
Dipole moment mu (Debye): 1.3565
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1231.1417
Zero-point vibrational energy (Hartree): 0.220955
Internal energy at 0 K (Hartree): -351.416435
Internal energy at 298.15 K (Hartree): -351.405763
Enthalpy at 298.15 K (Hartree): -351.404819
Free energy at 298.15 K (Hartree): -351.451631
Heat capacity at 298.15 K (cal/mol K): 39.703
Atomization energy at 0 K (kcal/mol): -2146.133490756
Atomization energy at 298.15 K (kcal/mol): -2160.7663731271
Atomization enthalpy at 298.15 K (kcal/mol): -2174.400888679
Atomization free energy at 298.15 K (kcal/mol): -1987.9786324321