Molecule SMILES: CC1C2C(=O)CCC12O
Rotational constants A, B, C (GHz): 2.24675, 1.47374, 1.29462
Dipole moment mu (Debye): 4.0605
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1095.811
Zero-point vibrational energy (Hartree): 0.15852
Internal energy at 0 K (Hartree): -423.046543
Internal energy at 298.15 K (Hartree): -423.037752
Enthalpy at 298.15 K (Hartree): -423.036808
Free energy at 298.15 K (Hartree): -423.079759
Heat capacity at 298.15 K (cal/mol K): 33.56
Atomization energy at 0 K (kcal/mol): -1874.5268877591
Atomization energy at 298.15 K (kcal/mol): -1885.897350839
Atomization enthalpy at 298.15 K (kcal/mol): -1896.566258857
Atomization free energy at 298.15 K (kcal/mol): -1745.8593048541