Molecule SMILES: CC1CC2CC12C=O
Rotational constants A, B, C (GHz): 3.47365, 1.66119, 1.39007
Dipole moment mu (Debye): 3.0167
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 954.9602
Zero-point vibrational energy (Hartree): 0.153125
Internal energy at 0 K (Hartree): -347.794787
Internal energy at 298.15 K (Hartree): -347.786921
Enthalpy at 298.15 K (Hartree): -347.785977
Free energy at 298.15 K (Hartree): -347.826827
Heat capacity at 298.15 K (cal/mol K): 29.538
Atomization energy at 0 K (kcal/mol): -1757.071635666
Atomization energy at 298.15 K (kcal/mol): -1768.1339918271
Atomization enthalpy at 298.15 K (kcal/mol): -1778.210531349
Atomization free energy at 298.15 K (kcal/mol): -1637.049244254