Molecule SMILES: OC(C=O)C12CC1CO2
Rotational constants A, B, C (GHz): 2.99512, 1.30387, 1.09089
Dipole moment mu (Debye): 1.5871
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1124.5602
Zero-point vibrational energy (Hartree): 0.134145
Internal energy at 0 K (Hartree): -458.91968
Internal energy at 298.15 K (Hartree): -458.911344
Enthalpy at 298.15 K (Hartree): -458.9104
Free energy at 298.15 K (Hartree): -458.953226
Heat capacity at 298.15 K (cal/mol K): 30.952
Atomization energy at 0 K (kcal/mol): -1658.5859806431
Atomization energy at 298.15 K (kcal/mol): -1668.464227321
Atomization enthalpy at 298.15 K (kcal/mol): -1677.947143329
Atomization free energy at 298.15 K (kcal/mol): -1543.240413808