Molecule SMILES: C1C=CCC2C3OC2C13
Rotational constants A, B, C (GHz): 3.04732, 1.66633, 1.23651
Dipole moment mu (Debye): 1.9213
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1029.587
Zero-point vibrational energy (Hartree): 0.161985
Internal energy at 0 K (Hartree): -385.826009
Internal energy at 298.15 K (Hartree): -385.819163
Enthalpy at 298.15 K (Hartree): -385.818219
Free energy at 298.15 K (Hartree): -385.857165
Heat capacity at 298.15 K (cal/mol K): 28.273
Atomization energy at 0 K (kcal/mol): -1872.8156707161
Atomization energy at 298.15 K (kcal/mol): -1885.4072663101
Atomization enthalpy at 298.15 K (kcal/mol): -1896.076174328
Atomization free energy at 298.15 K (kcal/mol): -1743.1114429431