Molecule SMILES: CC(=O)C1(C)C2CC1C2
Rotational constants A, B, C (GHz): 2.65666, 1.43837, 1.31371
Dipole moment mu (Debye): 2.5645
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1105.8262
Zero-point vibrational energy (Hartree): 0.181277
Internal energy at 0 K (Hartree): -387.057157
Internal energy at 298.15 K (Hartree): -387.04812
Enthalpy at 298.15 K (Hartree): -387.047175
Free energy at 298.15 K (Hartree): -387.090904
Heat capacity at 298.15 K (cal/mol K): 34.459
Atomization energy at 0 K (kcal/mol): -2017.5205011341
Atomization energy at 298.15 K (kcal/mol): -2030.514329997
Atomization enthalpy at 298.15 K (kcal/mol): -2042.368602516
Atomization free energy at 298.15 K (kcal/mol): -1876.071187408