Molecule SMILES: CC(C)(C)C1(CCC1)O
Rotational constants A, B, C (GHz): 2.20743, 1.41138, 1.28066
Dipole moment mu (Debye): 1.3207
Isotropic polarizability alpha (Bohr^3): 87.44
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1206.016
Zero-point vibrational energy (Hartree): 0.226698
Internal energy at 0 K (Hartree): -389.490042
Internal energy at 298.15 K (Hartree): -389.479641
Enthalpy at 298.15 K (Hartree): -389.478697
Free energy at 298.15 K (Hartree): -389.524017
Heat capacity at 298.15 K (cal/mol K): 41.395
Atomization energy at 0 K (kcal/mol): -2288.4744947711
Atomization energy at 298.15 K (kcal/mol): -2304.1666123341
Atomization enthalpy at 298.15 K (kcal/mol): -2318.393496382
Atomization free energy at 298.15 K (kcal/mol): -2120.4263295531