Molecule SMILES: CC12CCC1(O)C2CO
Rotational constants A, B, C (GHz): 2.4028, 1.3767, 1.14974
Dipole moment mu (Debye): 2.2907
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1184.955
Zero-point vibrational energy (Hartree): 0.181788
Internal energy at 0 K (Hartree): -424.195748
Internal energy at 298.15 K (Hartree): -424.186399
Enthalpy at 298.15 K (Hartree): -424.185455
Free energy at 298.15 K (Hartree): -424.229363
Heat capacity at 298.15 K (cal/mol K): 35.974
Atomization energy at 0 K (kcal/mol): -1967.8117481901
Atomization energy at 298.15 K (kcal/mol): -1980.6091667361
Atomization enthalpy at 298.15 K (kcal/mol): -1992.464066764
Atomization free energy at 298.15 K (kcal/mol): -1826.023579604