Molecule SMILES: CCCC(C)(C)C(C)O
Rotational constants A, B, C (GHz): 2.52818, 0.9003, 0.81027
Dipole moment mu (Debye): 1.4141
Isotropic polarizability alpha (Bohr^3): 92.15
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1641.5366
Zero-point vibrational energy (Hartree): 0.249132
Internal energy at 0 K (Hartree): -390.704812
Internal energy at 298.15 K (Hartree): -390.692816
Enthalpy at 298.15 K (Hartree): -390.691872
Free energy at 298.15 K (Hartree): -390.741473
Heat capacity at 298.15 K (cal/mol K): 45.015
Atomization energy at 0 K (kcal/mol): -2422.9019827871
Atomization energy at 298.15 K (kcal/mol): -2439.3703289831
Atomization enthalpy at 298.15 K (kcal/mol): -2454.783205041
Atomization free energy at 298.15 K (kcal/mol): -2243.1683449711