Molecule SMILES: C1CC=CCCCOC1
Rotational constants A, B, C (GHz): 1.86383, 1.76871, 1.06849
Dipole moment mu (Debye): 1.0895
Isotropic polarizability alpha (Bohr^3): 87.09
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1216.5892
Zero-point vibrational energy (Hartree): 0.20825
Internal energy at 0 K (Hartree): -388.284423
Internal energy at 298.15 K (Hartree): -388.275745
Enthalpy at 298.15 K (Hartree): -388.274801
Free energy at 298.15 K (Hartree): -388.317367
Heat capacity at 298.15 K (cal/mol K): 34.418
Atomization energy at 0 K (kcal/mol): -2159.7893416141
Atomization energy at 298.15 K (kcal/mol): -2174.785551696
Atomization enthalpy at 298.15 K (kcal/mol): -2187.826443734
Atomization free energy at 298.15 K (kcal/mol): -2004.465176389