Molecule SMILES: COC(=O)C1(CC1)OC
Rotational constants A, B, C (GHz): 2.35682, 1.42735, 1.01043
Dipole moment mu (Debye): 1.503
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1228.2281
Zero-point vibrational energy (Hartree): 0.156666
Internal energy at 0 K (Hartree): -460.169265
Internal energy at 298.15 K (Hartree): -460.159377
Enthalpy at 298.15 K (Hartree): -460.158432
Free energy at 298.15 K (Hartree): -460.20439
Heat capacity at 298.15 K (cal/mol K): 35.012
Atomization energy at 0 K (kcal/mol): -1814.8601944941
Atomization energy at 298.15 K (kcal/mol): -1825.541652692
Atomization enthalpy at 298.15 K (kcal/mol): -1836.209933201
Atomization free energy at 298.15 K (kcal/mol): -1687.134502598