Molecule SMILES: OCC1CCCCC=C1
Rotational constants A, B, C (GHz): 2.8848, 1.07979, 0.84242
Dipole moment mu (Debye): 1.4027
Isotropic polarizability alpha (Bohr^3): 87.85
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1429.5568
Zero-point vibrational energy (Hartree): 0.207407
Internal energy at 0 K (Hartree): -388.300482
Internal energy at 298.15 K (Hartree): -388.291202
Enthalpy at 298.15 K (Hartree): -388.290258
Free energy at 298.15 K (Hartree): -388.334667
Heat capacity at 298.15 K (cal/mol K): 35.647
Atomization energy at 0 K (kcal/mol): -2169.866508645
Atomization energy at 298.15 K (kcal/mol): -2184.484958309
Atomization enthalpy at 298.15 K (kcal/mol): -2197.525850347
Atomization free energy at 298.15 K (kcal/mol): -2015.321082089