Molecule SMILES: COC(C)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.36109, 1.30938, 0.98669
Dipole moment mu (Debye): 1.7544
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1252.1305
Zero-point vibrational energy (Hartree): 0.155294
Internal energy at 0 K (Hartree): -460.136838
Internal energy at 298.15 K (Hartree): -460.126793
Enthalpy at 298.15 K (Hartree): -460.125848
Free energy at 298.15 K (Hartree): -460.172454
Heat capacity at 298.15 K (cal/mol K): 35.314
Atomization energy at 0 K (kcal/mol): -1794.5119601511
Atomization energy at 298.15 K (kcal/mol): -1805.0948994361
Atomization enthalpy at 298.15 K (kcal/mol): -1815.7631799451
Atomization free energy at 298.15 K (kcal/mol): -1667.0943751741