Molecule SMILES: COC1CC1C(=O)OC
Rotational constants A, B, C (GHz): 2.67327, 1.12517, 0.95809
Dipole moment mu (Debye): 2.4343
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1317.2726
Zero-point vibrational energy (Hartree): 0.156918
Internal energy at 0 K (Hartree): -460.168387
Internal energy at 298.15 K (Hartree): -460.158448
Enthalpy at 298.15 K (Hartree): -460.157504
Free energy at 298.15 K (Hartree): -460.204224
Heat capacity at 298.15 K (cal/mol K): 34.496
Atomization energy at 0 K (kcal/mol): -1814.3092415921
Atomization energy at 298.15 K (kcal/mol): -1824.9586968311
Atomization enthalpy at 298.15 K (kcal/mol): -1835.6276048491
Atomization free energy at 298.15 K (kcal/mol): -1687.030336104