Molecule SMILES: CCOC1C=CCC1C
Rotational constants A, B, C (GHz): 2.59577, 1.12064, 0.88348
Dipole moment mu (Debye): 0.78
Isotropic polarizability alpha (Bohr^3): 88.29
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1435.7884
Zero-point vibrational energy (Hartree): 0.205095
Internal energy at 0 K (Hartree): -388.302364
Internal energy at 298.15 K (Hartree): -388.29246
Enthalpy at 298.15 K (Hartree): -388.291516
Free energy at 298.15 K (Hartree): -388.337864
Heat capacity at 298.15 K (cal/mol K): 36.494
Atomization energy at 0 K (kcal/mol): -2171.0474805831
Atomization energy at 298.15 K (kcal/mol): -2185.274364631
Atomization enthalpy at 298.15 K (kcal/mol): -2198.315256669
Atomization free energy at 298.15 K (kcal/mol): -2017.327228362