Molecule SMILES: OC12C3CC1(O)C(=O)C23
Rotational constants A, B, C (GHz): 2.27199, 1.74529, 1.6246
Dipole moment mu (Debye): 3.1809
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 918.3084
Zero-point vibrational energy (Hartree): 0.111517
Internal energy at 0 K (Hartree): -457.720146
Internal energy at 298.15 K (Hartree): -457.712501
Enthalpy at 298.15 K (Hartree): -457.711557
Free energy at 298.15 K (Hartree): -457.751946
Heat capacity at 298.15 K (cal/mol K): 29.796
Atomization energy at 0 K (kcal/mol): -1533.7192197511
Atomization energy at 298.15 K (kcal/mol): -1542.25396966
Atomization enthalpy at 298.15 K (kcal/mol): -1550.5508936581
Atomization free energy at 298.15 K (kcal/mol): -1430.648983974