Molecule SMILES: COC1C(C)C(=O)C1C
Rotational constants A, B, C (GHz): 2.05922, 1.51971, 1.00697
Dipole moment mu (Debye): 3.4159
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1258.5009
Zero-point vibrational energy (Hartree): 0.179588
Internal energy at 0 K (Hartree): -424.230838
Internal energy at 298.15 K (Hartree): -424.220502
Enthalpy at 298.15 K (Hartree): -424.219558
Free energy at 298.15 K (Hartree): -424.266356
Heat capacity at 298.15 K (cal/mol K): 36.821
Atomization energy at 0 K (kcal/mol): -1989.8310390001
Atomization energy at 298.15 K (kcal/mol): -2002.0091061631
Atomization enthalpy at 298.15 K (kcal/mol): -2013.864006191
Atomization free energy at 298.15 K (kcal/mol): -1849.2370200411