Molecule SMILES: CCOC1CC=CCO1
Rotational constants A, B, C (GHz): 4.2437, 0.91553, 0.78568
Dipole moment mu (Debye): 1.3277
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1504.3119
Zero-point vibrational energy (Hartree): 0.182406
Internal energy at 0 K (Hartree): -424.23429
Internal energy at 298.15 K (Hartree): -424.225165
Enthalpy at 298.15 K (Hartree): -424.224221
Free energy at 298.15 K (Hartree): -424.268714
Heat capacity at 298.15 K (cal/mol K): 33.829
Atomization energy at 0 K (kcal/mol): -1991.9972000681
Atomization energy at 298.15 K (kcal/mol): -2004.9351806301
Atomization enthalpy at 298.15 K (kcal/mol): -2016.790080658
Atomization free energy at 298.15 K (kcal/mol): -1850.716686263