Molecule SMILES: CC1OC(C)(C)C1C=O
Rotational constants A, B, C (GHz): 1.81938, 1.70303, 1.14929
Dipole moment mu (Debye): 1.9877
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1186.4111
Zero-point vibrational energy (Hartree): 0.178679
Internal energy at 0 K (Hartree): -424.232641
Internal energy at 298.15 K (Hartree): -424.222496
Enthalpy at 298.15 K (Hartree): -424.221552
Free energy at 298.15 K (Hartree): -424.267935
Heat capacity at 298.15 K (cal/mol K): 37.085
Atomization energy at 0 K (kcal/mol): -1990.9624377271
Atomization energy at 298.15 K (kcal/mol): -2003.260359109
Atomization enthalpy at 298.15 K (kcal/mol): -2015.115259137
Atomization free energy at 298.15 K (kcal/mol): -1850.2278567521