Molecule SMILES: CCC1COCC1=O
Rotational constants A, B, C (GHz): 3.46761, 1.63705, 1.18424
Dipole moment mu (Debye): 1.7409
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1025.2688
Zero-point vibrational energy (Hartree): 0.153602
Internal energy at 0 K (Hartree): -384.965778
Internal energy at 298.15 K (Hartree): -384.957713
Enthalpy at 298.15 K (Hartree): -384.956769
Free energy at 298.15 K (Hartree): -384.998547
Heat capacity at 298.15 K (cal/mol K): 29.444
Atomization energy at 0 K (kcal/mol): -1727.6941743221
Atomization energy at 298.15 K (kcal/mol): -1738.6310286831
Atomization enthalpy at 298.15 K (kcal/mol): -1748.707568205
Atomization free energy at 298.15 K (kcal/mol): -1607.873213299