Molecule SMILES: C1OC11CCCC=C1
Rotational constants A, B, C (GHz): 4.0423, 1.77026, 1.40918
Dipole moment mu (Debye): 1.9146
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 917.5326
Zero-point vibrational energy (Hartree): 0.155565
Internal energy at 0 K (Hartree): -347.805699
Internal energy at 298.15 K (Hartree): -347.79876
Enthalpy at 298.15 K (Hartree): -347.797816
Free energy at 298.15 K (Hartree): -347.836675
Heat capacity at 298.15 K (cal/mol K): 27.584
Atomization energy at 0 K (kcal/mol): -1763.919013874
Atomization energy at 298.15 K (kcal/mol): -1775.563070878
Atomization enthalpy at 298.15 K (kcal/mol): -1785.6396104
Atomization free energy at 298.15 K (kcal/mol): -1643.228952886