Molecule SMILES: CC(C)C1C2COCC12
Rotational constants A, B, C (GHz): 2.62073, 1.2705, 1.15321
Dipole moment mu (Debye): 1.4178
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1233.5699
Zero-point vibrational energy (Hartree): 0.206546
Internal energy at 0 K (Hartree): -388.28934
Internal energy at 298.15 K (Hartree): -388.280182
Enthalpy at 298.15 K (Hartree): -388.279238
Free energy at 298.15 K (Hartree): -388.323156
Heat capacity at 298.15 K (cal/mol K): 35.14
Atomization energy at 0 K (kcal/mol): -2162.874803367
Atomization energy at 298.15 K (kcal/mol): -2177.5698091291
Atomization enthalpy at 298.15 K (kcal/mol): -2190.610701167
Atomization free energy at 298.15 K (kcal/mol): -2008.0978259901