Molecule SMILES: OC1C(C=O)C2CC12O
Rotational constants A, B, C (GHz): 2.8902, 1.43152, 1.21195
Dipole moment mu (Debye): 2.1218
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1046.7881
Zero-point vibrational energy (Hartree): 0.134448
Internal energy at 0 K (Hartree): -458.933042
Internal energy at 298.15 K (Hartree): -458.924609
Enthalpy at 298.15 K (Hartree): -458.923665
Free energy at 298.15 K (Hartree): -458.965783
Heat capacity at 298.15 K (cal/mol K): 32.118
Atomization energy at 0 K (kcal/mol): -1666.9707559011
Atomization energy at 298.15 K (kcal/mol): -1676.788134206
Atomization enthalpy at 298.15 K (kcal/mol): -1686.271050214
Atomization free energy at 298.15 K (kcal/mol): -1551.120044321