Molecule SMILES: CCCC1COC(C)O1
Rotational constants A, B, C (GHz): 3.55827, 0.81541, 0.70893
Dipole moment mu (Debye): 1.0823
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3432
Electronic spatial extent r2 (Bohr^2): 1694.9069
Zero-point vibrational energy (Hartree): 0.204907
Internal energy at 0 K (Hartree): -425.446288
Internal energy at 298.15 K (Hartree): -425.436145
Enthalpy at 298.15 K (Hartree): -425.435201
Free energy at 298.15 K (Hartree): -425.482508
Heat capacity at 298.15 K (cal/mol K): 36.48
Atomization energy at 0 K (kcal/mol): -2124.6852331361
Atomization energy at 298.15 K (kcal/mol): -2138.7615150241
Atomization enthalpy at 298.15 K (kcal/mol): -2151.8024070621
Atomization free energy at 298.15 K (kcal/mol): -1971.1607637231