Molecule SMILES: CCOCCCC(C)C
Rotational constants A, B, C (GHz): 5.31964, 0.4537, 0.43206
Dipole moment mu (Debye): 0.8304
Isotropic polarizability alpha (Bohr^3): 95.09
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 2673.018
Zero-point vibrational energy (Hartree): 0.249325
Internal energy at 0 K (Hartree): -390.701464
Internal energy at 298.15 K (Hartree): -390.689262
Enthalpy at 298.15 K (Hartree): -390.688318
Free energy at 298.15 K (Hartree): -390.740336
Heat capacity at 298.15 K (cal/mol K): 42.941
Atomization energy at 0 K (kcal/mol): -2420.801082655
Atomization energy at 298.15 K (kcal/mol): -2437.140161997
Atomization enthalpy at 298.15 K (kcal/mol): -2452.553038055
Atomization free energy at 298.15 K (kcal/mol): -2242.454867238