Molecule SMILES: CC12C3CCC1C(=O)C23
Rotational constants A, B, C (GHz): 2.2214, 1.84877, 1.43053
Dipole moment mu (Debye): 3.7338
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1012.8417
Zero-point vibrational energy (Hartree): 0.160625
Internal energy at 0 K (Hartree): -385.905518
Internal energy at 298.15 K (Hartree): -385.89784
Enthalpy at 298.15 K (Hartree): -385.896896
Free energy at 298.15 K (Hartree): -385.937466
Heat capacity at 298.15 K (cal/mol K): 30.414
Atomization energy at 0 K (kcal/mol): -1922.708283797
Atomization energy at 298.15 K (kcal/mol): -1934.7777919031
Atomization enthalpy at 298.15 K (kcal/mol): -1945.446699921
Atomization free energy at 298.15 K (kcal/mol): -1793.501043152