Molecule SMILES: CC12CC1(C)C(=O)C2
Rotational constants A, B, C (GHz): 2.93002, 1.99413, 1.51731
Dipole moment mu (Debye): 3.3756
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 911.5078
Zero-point vibrational energy (Hartree): 0.152285
Internal energy at 0 K (Hartree): -347.812167
Internal energy at 298.15 K (Hartree): -347.803912
Enthalpy at 298.15 K (Hartree): -347.802968
Free energy at 298.15 K (Hartree): -347.844487
Heat capacity at 298.15 K (cal/mol K): 30.905
Atomization energy at 0 K (kcal/mol): -1767.977742086
Atomization energy at 298.15 K (kcal/mol): -1778.7959972461
Atomization enthalpy at 298.15 K (kcal/mol): -1788.872536768
Atomization free energy at 298.15 K (kcal/mol): -1648.1310531941