Molecule SMILES: CC1(O)C2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.17011, 1.62953, 1.38053
Dipole moment mu (Debye): 1.5568
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 992.2592
Zero-point vibrational energy (Hartree): 0.158643
Internal energy at 0 K (Hartree): -385.79306
Internal energy at 298.15 K (Hartree): -385.785395
Enthalpy at 298.15 K (Hartree): -385.784451
Free energy at 298.15 K (Hartree): -385.824457
Heat capacity at 298.15 K (cal/mol K): 31.841
Atomization energy at 0 K (kcal/mol): -1852.1398766751
Atomization energy at 298.15 K (kcal/mol): -1864.217542398
Atomization enthalpy at 298.15 K (kcal/mol): -1874.886450416
Atomization free energy at 298.15 K (kcal/mol): -1722.586878571