Molecule SMILES: CC1OC(=O)C2CC12O
Rotational constants A, B, C (GHz): 2.48577, 1.61052, 1.18674
Dipole moment mu (Debye): 5.0312
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1058.4927
Zero-point vibrational energy (Hartree): 0.135298
Internal energy at 0 K (Hartree): -458.995793
Internal energy at 298.15 K (Hartree): -458.987569
Enthalpy at 298.15 K (Hartree): -458.986624
Free energy at 298.15 K (Hartree): -459.0283
Heat capacity at 298.15 K (cal/mol K): 31.498
Atomization energy at 0 K (kcal/mol): -1706.3475731601
Atomization energy at 298.15 K (kcal/mol): -1716.296100846
Atomization enthalpy at 298.15 K (kcal/mol): -1725.778389345
Atomization free energy at 298.15 K (kcal/mol): -1590.350024474