Molecule SMILES: COC12CC1OC(=O)C2
Rotational constants A, B, C (GHz): 3.64966, 1.19992, 1.01799
Dipole moment mu (Debye): 4.333
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1168.9672
Zero-point vibrational energy (Hartree): 0.135038
Internal energy at 0 K (Hartree): -458.977073
Internal energy at 298.15 K (Hartree): -458.968933
Enthalpy at 298.15 K (Hartree): -458.967989
Free energy at 298.15 K (Hartree): -459.010014
Heat capacity at 298.15 K (cal/mol K): 30.473
Atomization energy at 0 K (kcal/mol): -1694.6006046801
Atomization energy at 298.15 K (kcal/mol): -1704.6018431221
Atomization enthalpy at 298.15 K (kcal/mol): -1714.08475913
Atomization free energy at 298.15 K (kcal/mol): -1578.8753949