Molecule SMILES: COC(=O)C1CCC1
Rotational constants A, B, C (GHz): 5.51474, 1.12658, 1.10363
Dipole moment mu (Debye): 1.5135
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1153.8445
Zero-point vibrational energy (Hartree): 0.153738
Internal energy at 0 K (Hartree): -384.965763
Internal energy at 298.15 K (Hartree): -384.957274
Enthalpy at 298.15 K (Hartree): -384.95633
Free energy at 298.15 K (Hartree): -385.00029
Heat capacity at 298.15 K (cal/mol K): 29.619
Atomization energy at 0 K (kcal/mol): -1727.684761687
Atomization energy at 298.15 K (kcal/mol): -1738.355552232
Atomization enthalpy at 298.15 K (kcal/mol): -1748.432091754
Atomization free energy at 298.15 K (kcal/mol): -1608.966961486