Molecule SMILES: CCOC1COCC=C1
Rotational constants A, B, C (GHz): 4.3304, 0.85343, 0.75565
Dipole moment mu (Debye): 1.4177
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1560.9749
Zero-point vibrational energy (Hartree): 0.182359
Internal energy at 0 K (Hartree): -424.220557
Internal energy at 298.15 K (Hartree): -424.211329
Enthalpy at 298.15 K (Hartree): -424.210385
Free energy at 298.15 K (Hartree): -424.255296
Heat capacity at 298.15 K (cal/mol K): 33.922
Atomization energy at 0 K (kcal/mol): -1983.379618971
Atomization energy at 298.15 K (kcal/mol): -1996.252966106
Atomization enthalpy at 298.15 K (kcal/mol): -2008.107866134
Atomization free energy at 298.15 K (kcal/mol): -1842.296770501