Molecule SMILES: OC(C=O)C1CC2CC12
Rotational constants A, B, C (GHz): 3.54096, 1.05423, 0.90825
Dipole moment mu (Debye): 2.5972
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1295.9202
Zero-point vibrational energy (Hartree): 0.158492
Internal energy at 0 K (Hartree): -422.999721
Internal energy at 298.15 K (Hartree): -422.991187
Enthalpy at 298.15 K (Hartree): -422.990243
Free energy at 298.15 K (Hartree): -423.033423
Heat capacity at 298.15 K (cal/mol K): 32.224
Atomization energy at 0 K (kcal/mol): -1845.1456613611
Atomization energy at 298.15 K (kcal/mol): -1856.6773942541
Atomization enthalpy at 298.15 K (kcal/mol): -1867.346302272
Atomization free energy at 298.15 K (kcal/mol): -1716.78304783