Molecule SMILES: CC1COCC1=O
Rotational constants A, B, C (GHz): 3.66433, 2.93351, 1.74432
Dipole moment mu (Debye): 1.7816
Isotropic polarizability alpha (Bohr^3): 56.75
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 714.6572
Zero-point vibrational energy (Hartree): 0.125
Internal energy at 0 K (Hartree): -345.678211
Internal energy at 298.15 K (Hartree): -345.671405
Enthalpy at 298.15 K (Hartree): -345.670461
Free energy at 298.15 K (Hartree): -345.709025
Heat capacity at 298.15 K (cal/mol K): 24.636
Atomization energy at 0 K (kcal/mol): -1451.433964581
Atomization energy at 298.15 K (kcal/mol): -1460.494567032
Atomization enthalpy at 298.15 K (kcal/mol): -1468.792746048
Atomization free energy at 298.15 K (kcal/mol): -1352.88430364