Molecule SMILES: CC12C3CC(O)(C13)C2=O
Rotational constants A, B, C (GHz): 2.64455, 1.76762, 1.29018
Dipole moment mu (Debye): 4.4823
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1003.417
Zero-point vibrational energy (Hartree): 0.134655
Internal energy at 0 K (Hartree): -421.798401
Internal energy at 298.15 K (Hartree): -421.790288
Enthalpy at 298.15 K (Hartree): -421.789344
Free energy at 298.15 K (Hartree): -421.830582
Heat capacity at 298.15 K (cal/mol K): 31.441
Atomization energy at 0 K (kcal/mol): -1719.1581693951
Atomization energy at 298.15 K (kcal/mol): -1729.176978089
Atomization enthalpy at 298.15 K (kcal/mol): -1738.6598940971
Atomization free energy at 298.15 K (kcal/mol): -1603.2120764471