Molecule SMILES: CC1C2CC(C=C2)C1=O
Rotational constants A, B, C (GHz): 2.36281, 1.92603, 1.50532
Dipole moment mu (Debye): 2.7639
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 967.3606
Zero-point vibrational energy (Hartree): 0.161378
Internal energy at 0 K (Hartree): -385.923003
Internal energy at 298.15 K (Hartree): -385.915607
Enthalpy at 298.15 K (Hartree): -385.914662
Free energy at 298.15 K (Hartree): -385.954524
Heat capacity at 298.15 K (cal/mol K): 29.996
Atomization energy at 0 K (kcal/mol): -1933.6802786621
Atomization energy at 298.15 K (kcal/mol): -1945.9267443061
Atomization enthalpy at 298.15 K (kcal/mol): -1956.595024815
Atomization free energy at 298.15 K (kcal/mol): -1804.2050916741