Molecule SMILES: OC1(COC2CC12)C=O
Rotational constants A, B, C (GHz): 3.10561, 1.3451, 1.24553
Dipole moment mu (Debye): 1.641
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1048.629
Zero-point vibrational energy (Hartree): 0.135312
Internal energy at 0 K (Hartree): -458.951818
Internal energy at 298.15 K (Hartree): -458.943892
Enthalpy at 298.15 K (Hartree): -458.942948
Free energy at 298.15 K (Hartree): -458.984296
Heat capacity at 298.15 K (cal/mol K): 30.475
Atomization energy at 0 K (kcal/mol): -1678.7528648851
Atomization energy at 298.15 K (kcal/mol): -1688.888390253
Atomization enthalpy at 298.15 K (kcal/mol): -1698.371306261
Atomization free energy at 298.15 K (kcal/mol): -1562.737118438