Molecule SMILES: O=C1CC2C(C3CO3)C12
Rotational constants A, B, C (GHz): 2.852, 1.40595, 1.16154
Dipole moment mu (Debye): 3.0378
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1076.9454
Zero-point vibrational energy (Hartree): 0.135496
Internal energy at 0 K (Hartree): -421.784755
Internal energy at 298.15 K (Hartree): -421.777008
Enthalpy at 298.15 K (Hartree): -421.776064
Free energy at 298.15 K (Hartree): -421.817737
Heat capacity at 298.15 K (cal/mol K): 29.237
Atomization energy at 0 K (kcal/mol): -1710.5951815811
Atomization energy at 298.15 K (kcal/mol): -1720.8436585691
Atomization enthalpy at 298.15 K (kcal/mol): -1730.326574577
Atomization free energy at 298.15 K (kcal/mol): -1595.1517233421