Molecule SMILES: CC12CC(C1)CC2=O
Rotational constants A, B, C (GHz): 2.80874, 2.55115, 1.71328
Dipole moment mu (Debye): 2.8971
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 823.445
Zero-point vibrational energy (Hartree): 0.154902
Internal energy at 0 K (Hartree): -347.82465
Internal energy at 298.15 K (Hartree): -347.817601
Enthalpy at 298.15 K (Hartree): -347.816657
Free energy at 298.15 K (Hartree): -347.855543
Heat capacity at 298.15 K (cal/mol K): 28.02
Atomization energy at 0 K (kcal/mol): -1775.8109369331
Atomization energy at 298.15 K (kcal/mol): -1787.3859679471
Atomization enthalpy at 298.15 K (kcal/mol): -1797.462507469
Atomization free energy at 298.15 K (kcal/mol): -1655.0687926981