Molecule SMILES: CC1=CC(=O)CC12CC2
Rotational constants A, B, C (GHz): 2.73668, 1.40945, 1.01671
Dipole moment mu (Debye): 4.3193
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1188.6264
Zero-point vibrational energy (Hartree): 0.159081
Internal energy at 0 K (Hartree): -385.927212
Internal energy at 298.15 K (Hartree): -385.918769
Enthalpy at 298.15 K (Hartree): -385.917825
Free energy at 298.15 K (Hartree): -385.960413
Heat capacity at 298.15 K (cal/mol K): 32.454
Atomization energy at 0 K (kcal/mol): -1936.321464043
Atomization energy at 298.15 K (kcal/mol): -1947.9109277641
Atomization enthalpy at 298.15 K (kcal/mol): -1958.579835782
Atomization free energy at 298.15 K (kcal/mol): -1807.9004921751