Molecule SMILES: CCC12COC1C2C=O
Rotational constants A, B, C (GHz): 2.01527, 1.4253, 1.00374
Dipole moment mu (Debye): 3.6575
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1245.2458
Zero-point vibrational energy (Hartree): 0.157535
Internal energy at 0 K (Hartree): -422.99241
Internal energy at 298.15 K (Hartree): -422.983403
Enthalpy at 298.15 K (Hartree): -422.982459
Free energy at 298.15 K (Hartree): -423.026685
Heat capacity at 298.15 K (cal/mol K): 32.872
Atomization energy at 0 K (kcal/mol): -1840.5579430621
Atomization energy at 298.15 K (kcal/mol): -1851.792864198
Atomization enthalpy at 298.15 K (kcal/mol): -1862.461772216
Atomization free energy at 298.15 K (kcal/mol): -1712.554892188