Molecule SMILES: C1CC23OC2CCC3=C1
Rotational constants A, B, C (GHz): 3.10426, 1.68864, 1.25124
Dipole moment mu (Debye): 1.8455
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1031.9918
Zero-point vibrational energy (Hartree): 0.161703
Internal energy at 0 K (Hartree): -385.901139
Internal energy at 298.15 K (Hartree): -385.893918
Enthalpy at 298.15 K (Hartree): -385.892974
Free energy at 298.15 K (Hartree): -385.932805
Heat capacity at 298.15 K (cal/mol K): 29.1
Atomization energy at 0 K (kcal/mol): -1919.9604218861
Atomization energy at 298.15 K (kcal/mol): -1932.316701605
Atomization enthalpy at 298.15 K (kcal/mol): -1942.985609623
Atomization free energy at 298.15 K (kcal/mol): -1790.576223703