Molecule SMILES: CC12COC1C(=O)CC2
Rotational constants A, B, C (GHz): 2.59269, 1.5146, 1.3103
Dipole moment mu (Debye): 3.8972
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1061.4528
Zero-point vibrational energy (Hartree): 0.159489
Internal energy at 0 K (Hartree): -423.039377
Internal energy at 298.15 K (Hartree): -423.031227
Enthalpy at 298.15 K (Hartree): -423.030283
Free energy at 298.15 K (Hartree): -423.072083
Heat capacity at 298.15 K (cal/mol K): 31.305
Atomization energy at 0 K (kcal/mol): -1870.0301582651
Atomization energy at 298.15 K (kcal/mol): -1881.802854614
Atomization enthalpy at 298.15 K (kcal/mol): -1892.471762632
Atomization free energy at 298.15 K (kcal/mol): -1741.0425457701