Molecule SMILES: CC1OC2CC2C=C1
Rotational constants A, B, C (GHz): 3.99333, 1.88075, 1.43965
Dipole moment mu (Debye): 1.1
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 905.8063
Zero-point vibrational energy (Hartree): 0.154655
Internal energy at 0 K (Hartree): -347.795117
Internal energy at 298.15 K (Hartree): -347.787952
Enthalpy at 298.15 K (Hartree): -347.787008
Free energy at 298.15 K (Hartree): -347.826261
Heat capacity at 298.15 K (cal/mol K): 28.314
Atomization energy at 0 K (kcal/mol): -1757.278713636
Atomization energy at 298.15 K (kcal/mol): -1768.780953606
Atomization enthalpy at 298.15 K (kcal/mol): -1778.857493128
Atomization free energy at 298.15 K (kcal/mol): -1636.69407416