Molecule SMILES: CC(C)Oc1conn1
Rotational constants A, B, C (GHz): 4.3545, 0.9684, 0.87705
Dipole moment mu (Debye): 3.051
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1337.7924
Zero-point vibrational energy (Hartree): 0.134164
Internal energy at 0 K (Hartree): -455.119431
Internal energy at 298.15 K (Hartree): -455.110733
Enthalpy at 298.15 K (Hartree): -455.109789
Free energy at 298.15 K (Hartree): -455.153759
Heat capacity at 298.15 K (cal/mol K): 31.452
Atomization energy at 0 K (kcal/mol): -1623.0564210631
Atomization energy at 298.15 K (kcal/mol): -1632.7068819741
Atomization enthalpy at 298.15 K (kcal/mol): -1642.189797982
Atomization free energy at 298.15 K (kcal/mol): -1507.8413761