Molecule SMILES: C1CCC(C1)OC=O
Rotational constants A, B, C (GHz): 4.86872, 1.15394, 1.07774
Dipole moment mu (Debye): 4.0933
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1134.4655
Zero-point vibrational energy (Hartree): 0.154664
Internal energy at 0 K (Hartree): -384.983098
Internal energy at 298.15 K (Hartree): -384.97516
Enthalpy at 298.15 K (Hartree): -384.974216
Free energy at 298.15 K (Hartree): -385.017209
Heat capacity at 298.15 K (cal/mol K): 28.242
Atomization energy at 0 K (kcal/mol): -1738.562630202
Atomization energy at 298.15 K (kcal/mol): -1749.579178206
Atomization enthalpy at 298.15 K (kcal/mol): -1759.655717728
Atomization free energy at 298.15 K (kcal/mol): -1619.583786257