Molecule SMILES: C1CC2C=CCOC2O1
Rotational constants A, B, C (GHz): 3.29578, 1.52869, 1.10401
Dipole moment mu (Debye): 2.6129
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1093.5093
Zero-point vibrational energy (Hartree): 0.162006
Internal energy at 0 K (Hartree): -423.027522
Internal energy at 298.15 K (Hartree): -423.020184
Enthalpy at 298.15 K (Hartree): -423.01924
Free energy at 298.15 K (Hartree): -423.059454
Heat capacity at 298.15 K (cal/mol K): 28.892
Atomization energy at 0 K (kcal/mol): -1862.59103907
Atomization energy at 298.15 K (kcal/mol): -1874.873272727
Atomization enthalpy at 298.15 K (kcal/mol): -1885.5421807451
Atomization free energy at 298.15 K (kcal/mol): -1733.1177346091