Molecule SMILES: CCCCC1=CCOC1
Rotational constants A, B, C (GHz): 4.77347, 0.62484, 0.59354
Dipole moment mu (Debye): 1.9144
Isotropic polarizability alpha (Bohr^3): 89.81
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1971.5576
Zero-point vibrational energy (Hartree): 0.20534
Internal energy at 0 K (Hartree): -388.30352
Internal energy at 298.15 K (Hartree): -388.293432
Enthalpy at 298.15 K (Hartree): -388.292488
Free energy at 298.15 K (Hartree): -388.339953
Heat capacity at 298.15 K (cal/mol K): 35.93
Atomization energy at 0 K (kcal/mol): -2171.7728809871
Atomization energy at 298.15 K (kcal/mol): -2185.8843033791
Atomization enthalpy at 298.15 K (kcal/mol): -2198.925195417
Atomization free energy at 298.15 K (kcal/mol): -2018.6380946631