Molecule SMILES: CC12COCC(=O)C1O2
Rotational constants A, B, C (GHz): 2.70566, 1.56588, 1.16646
Dipole moment mu (Debye): 2.9517
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1065.7591
Zero-point vibrational energy (Hartree): 0.135294
Internal energy at 0 K (Hartree): -458.961453
Internal energy at 298.15 K (Hartree): -458.953405
Enthalpy at 298.15 K (Hartree): -458.952461
Free energy at 298.15 K (Hartree): -458.994014
Heat capacity at 298.15 K (cal/mol K): 30.405
Atomization energy at 0 K (kcal/mol): -1684.7989141001
Atomization energy at 298.15 K (kcal/mol): -1694.8578833701
Atomization enthalpy at 298.15 K (kcal/mol): -1704.340799378
Atomization free energy at 298.15 K (kcal/mol): -1568.8352509001