Molecule SMILES: CC1(C)OCC1OC=O
Rotational constants A, B, C (GHz): 2.92185, 1.01193, 0.92191
Dipole moment mu (Debye): 2.7765
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1339.2617
Zero-point vibrational energy (Hartree): 0.156042
Internal energy at 0 K (Hartree): -460.174136
Internal energy at 298.15 K (Hartree): -460.164409
Enthalpy at 298.15 K (Hartree): -460.163465
Free energy at 298.15 K (Hartree): -460.2096
Heat capacity at 298.15 K (cal/mol K): 34.497
Atomization energy at 0 K (kcal/mol): -1817.9167908331
Atomization energy at 298.15 K (kcal/mol): -1828.6992779801
Atomization enthalpy at 298.15 K (kcal/mol): -1839.368185998
Atomization free energy at 298.15 K (kcal/mol): -1690.4038244881