Molecule SMILES: CCOC1CC=CC1O
Rotational constants A, B, C (GHz): 2.98714, 1.11641, 0.91175
Dipole moment mu (Debye): 1.4805
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1355.3404
Zero-point vibrational energy (Hartree): 0.182328
Internal energy at 0 K (Hartree): -424.229726
Internal energy at 298.15 K (Hartree): -424.220407
Enthalpy at 298.15 K (Hartree): -424.219463
Free energy at 298.15 K (Hartree): -424.264501
Heat capacity at 298.15 K (cal/mol K): 34.781
Atomization energy at 0 K (kcal/mol): -1989.1332489921
Atomization energy at 298.15 K (kcal/mol): -2001.9494928081
Atomization enthalpy at 298.15 K (kcal/mol): -2013.804392836
Atomization free energy at 298.15 K (kcal/mol): -1848.0729908461