Molecule SMILES: CC1C2CC=C(C=O)C12
Rotational constants A, B, C (GHz): 2.63111, 1.35928, 1.14047
Dipole moment mu (Debye): 3.4023
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1151.4599
Zero-point vibrational energy (Hartree): 0.159518
Internal energy at 0 K (Hartree): -385.908014
Internal energy at 298.15 K (Hartree): -385.899746
Enthalpy at 298.15 K (Hartree): -385.898802
Free energy at 298.15 K (Hartree): -385.940888
Heat capacity at 298.15 K (cal/mol K): 31.552
Atomization energy at 0 K (kcal/mol): -1924.274546261
Atomization energy at 298.15 K (kcal/mol): -1935.9738240571
Atomization enthalpy at 298.15 K (kcal/mol): -1946.642732075
Atomization free energy at 298.15 K (kcal/mol): -1795.64837895