Molecule SMILES: CC1C=CC2OCC=C12
Rotational constants A, B, C (GHz): 2.97225, 1.58276, 1.12026
Dipole moment mu (Debye): 1.746
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1104.4601
Zero-point vibrational energy (Hartree): 0.160614
Internal energy at 0 K (Hartree): -385.895547
Internal energy at 298.15 K (Hartree): -385.887849
Enthalpy at 298.15 K (Hartree): -385.886905
Free energy at 298.15 K (Hartree): -385.927623
Heat capacity at 298.15 K (cal/mol K): 30.21
Atomization energy at 0 K (kcal/mol): -1916.4513915581
Atomization energy at 298.15 K (kcal/mol): -1928.5083494841
Atomization enthalpy at 298.15 K (kcal/mol): -1939.177257502
Atomization free energy at 298.15 K (kcal/mol): -1787.324472065