Molecule SMILES: COC(C=O)C(C)(C)C
Rotational constants A, B, C (GHz): 1.8019, 1.45256, 1.01473
Dipole moment mu (Debye): 1.9015
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1321.8174
Zero-point vibrational energy (Hartree): 0.200775
Internal energy at 0 K (Hartree): -425.432759
Internal energy at 298.15 K (Hartree): -425.421362
Enthalpy at 298.15 K (Hartree): -425.420418
Free energy at 298.15 K (Hartree): -425.469087
Heat capacity at 298.15 K (cal/mol K): 41.051
Atomization energy at 0 K (kcal/mol): -2116.195663875
Atomization energy at 298.15 K (kcal/mol): -2129.485049477
Atomization enthalpy at 298.15 K (kcal/mol): -2142.525941515
Atomization free energy at 298.15 K (kcal/mol): -1962.738965434