Molecule SMILES: C1C2OCC3C=CC1C23
Rotational constants A, B, C (GHz): 2.52532, 2.30122, 1.56316
Dipole moment mu (Debye): 1.3806
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 901.1916
Zero-point vibrational energy (Hartree): 0.163263
Internal energy at 0 K (Hartree): -385.897226
Internal energy at 298.15 K (Hartree): -385.890824
Enthalpy at 298.15 K (Hartree): -385.88988
Free energy at 298.15 K (Hartree): -385.927777
Heat capacity at 298.15 K (cal/mol K): 27.025
Atomization energy at 0 K (kcal/mol): -1917.504979169
Atomization energy at 298.15 K (kcal/mol): -1930.375188759
Atomization enthalpy at 298.15 K (kcal/mol): -1941.044096777
Atomization free energy at 298.15 K (kcal/mol): -1787.421108451