Molecule SMILES: CCC1C2COC(=O)C12
Rotational constants A, B, C (GHz): 2.28334, 1.55332, 1.21755
Dipole moment mu (Debye): 4.4019
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1112.744
Zero-point vibrational energy (Hartree): 0.160539
Internal energy at 0 K (Hartree): -423.065358
Internal energy at 298.15 K (Hartree): -423.057129
Enthalpy at 298.15 K (Hartree): -423.056184
Free energy at 298.15 K (Hartree): -423.098543
Heat capacity at 298.15 K (cal/mol K): 31.065
Atomization energy at 0 K (kcal/mol): -1886.3334695941
Atomization energy at 298.15 K (kcal/mol): -1898.056592732
Atomization enthalpy at 298.15 K (kcal/mol): -1908.724873241
Atomization free energy at 298.15 K (kcal/mol): -1757.6464339101