Molecule SMILES: CC1CC2OCC2=C1
Rotational constants A, B, C (GHz): 4.91409, 1.55579, 1.32628
Dipole moment mu (Debye): 1.5859
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 962.8881
Zero-point vibrational energy (Hartree): 0.154752
Internal energy at 0 K (Hartree): -347.772992
Internal energy at 298.15 K (Hartree): -347.765871
Enthalpy at 298.15 K (Hartree): -347.764927
Free energy at 298.15 K (Hartree): -347.804147
Heat capacity at 298.15 K (cal/mol K): 27.784
Atomization energy at 0 K (kcal/mol): -1743.395077011
Atomization energy at 298.15 K (kcal/mol): -1754.9249273771
Atomization enthalpy at 298.15 K (kcal/mol): -1765.001466899
Atomization free energy at 298.15 K (kcal/mol): -1622.817340134