Molecule SMILES: CC12CC1(O)CCC=C2
Rotational constants A, B, C (GHz): 2.28023, 1.75848, 1.27629
Dipole moment mu (Debye): 1.2872
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1085.6687
Zero-point vibrational energy (Hartree): 0.182773
Internal energy at 0 K (Hartree): -387.094127
Internal energy at 298.15 K (Hartree): -387.085406
Enthalpy at 298.15 K (Hartree): -387.084462
Free energy at 298.15 K (Hartree): -387.126785
Heat capacity at 298.15 K (cal/mol K): 34.823
Atomization energy at 0 K (kcal/mol): -2040.7195088641
Atomization energy at 298.15 K (kcal/mol): -2053.911630571
Atomization enthalpy at 298.15 K (kcal/mol): -2065.766530599
Atomization free energy at 298.15 K (kcal/mol): -1898.586837837