Molecule SMILES: CC12CC1CC2=O
Rotational constants A, B, C (GHz): 3.68098, 3.10978, 2.01821
Dipole moment mu (Debye): 3.1281
Isotropic polarizability alpha (Bohr^3): 61.82
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 673.7932
Zero-point vibrational energy (Hartree): 0.124635
Internal energy at 0 K (Hartree): -308.51707
Internal energy at 298.15 K (Hartree): -308.510408
Enthalpy at 298.15 K (Hartree): -308.509464
Free energy at 298.15 K (Hartree): -308.547438
Heat capacity at 298.15 K (cal/mol K): 24.921
Atomization energy at 0 K (kcal/mol): -1486.992389575
Atomization energy at 298.15 K (kcal/mol): -1496.143980831
Atomization enthalpy at 298.15 K (kcal/mol): -1504.442159847
Atomization free energy at 298.15 K (kcal/mol): -1388.418883292