Molecule SMILES: CC1OC1C(C)(C)C=O
Rotational constants A, B, C (GHz): 2.12702, 1.38789, 1.15121
Dipole moment mu (Debye): 2.344
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1208.4429
Zero-point vibrational energy (Hartree): 0.178462
Internal energy at 0 K (Hartree): -424.222474
Internal energy at 298.15 K (Hartree): -424.21199
Enthalpy at 298.15 K (Hartree): -424.211046
Free energy at 298.15 K (Hartree): -424.258025
Heat capacity at 298.15 K (cal/mol K): 37.884
Atomization energy at 0 K (kcal/mol): -1984.582553724
Atomization energy at 298.15 K (kcal/mol): -1996.6677495551
Atomization enthalpy at 298.15 K (kcal/mol): -2008.522649583
Atomization free energy at 298.15 K (kcal/mol): -1844.0092425621