Molecule SMILES: CC12OC3CC1C23C=O
Rotational constants A, B, C (GHz): 2.57937, 1.67759, 1.31533
Dipole moment mu (Debye): 1.9754
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1007.8453
Zero-point vibrational energy (Hartree): 0.134604
Internal energy at 0 K (Hartree): -421.777943
Internal energy at 298.15 K (Hartree): -421.769977
Enthalpy at 298.15 K (Hartree): -421.769033
Free energy at 298.15 K (Hartree): -421.810474
Heat capacity at 298.15 K (cal/mol K): 29.987
Atomization energy at 0 K (kcal/mol): -1706.3205902731
Atomization energy at 298.15 K (kcal/mol): -1716.4316427901
Atomization enthalpy at 298.15 K (kcal/mol): -1725.914558798
Atomization free energy at 298.15 K (kcal/mol): -1590.5941254751