Molecule SMILES: CC1C2CC2(C)C1=O
Rotational constants A, B, C (GHz): 3.15701, 1.96273, 1.40559
Dipole moment mu (Debye): 3.0313
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 937.7235
Zero-point vibrational energy (Hartree): 0.152685
Internal energy at 0 K (Hartree): -347.807436
Internal energy at 298.15 K (Hartree): -347.799221
Enthalpy at 298.15 K (Hartree): -347.798277
Free energy at 298.15 K (Hartree): -347.83975
Heat capacity at 298.15 K (cal/mol K): 30.549
Atomization energy at 0 K (kcal/mol): -1765.008997007
Atomization energy at 298.15 K (kcal/mol): -1775.8523525271
Atomization enthalpy at 298.15 K (kcal/mol): -1785.928892049
Atomization free energy at 298.15 K (kcal/mol): -1645.158543061