Molecule SMILES: CCC12CC1C(=O)C2
Rotational constants A, B, C (GHz): 4.78071, 1.331, 1.20187
Dipole moment mu (Debye): 3.5535
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1048.0338
Zero-point vibrational energy (Hartree): 0.153201
Internal energy at 0 K (Hartree): -347.80507
Internal energy at 298.15 K (Hartree): -347.797202
Enthalpy at 298.15 K (Hartree): -347.796257
Free energy at 298.15 K (Hartree): -347.83739
Heat capacity at 298.15 K (cal/mol K): 29.715
Atomization energy at 0 K (kcal/mol): -1763.5243107131
Atomization energy at 298.15 K (kcal/mol): -1774.5854118561
Atomization enthalpy at 298.15 K (kcal/mol): -1784.661323869
Atomization free energy at 298.15 K (kcal/mol): -1643.6776218211