Molecule SMILES: CC1C2C3CC2C(=O)C13
Rotational constants A, B, C (GHz): 2.82383, 1.71146, 1.32682
Dipole moment mu (Debye): 3.1873
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1014.2756
Zero-point vibrational energy (Hartree): 0.161126
Internal energy at 0 K (Hartree): -385.877448
Internal energy at 298.15 K (Hartree): -385.870296
Enthalpy at 298.15 K (Hartree): -385.869351
Free energy at 298.15 K (Hartree): -385.908724
Heat capacity at 298.15 K (cal/mol K): 29.283
Atomization energy at 0 K (kcal/mol): -1905.0941061671
Atomization energy at 298.15 K (kcal/mol): -1917.4936840071
Atomization enthalpy at 298.15 K (kcal/mol): -1928.161964516
Atomization free energy at 298.15 K (kcal/mol): -1775.4651794741