Molecule SMILES: CC(C)Oc1ncon1
Rotational constants A, B, C (GHz): 4.37603, 0.9929, 0.89211
Dipole moment mu (Debye): 0.6689
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1321.1974
Zero-point vibrational energy (Hartree): 0.135461
Internal energy at 0 K (Hartree): -455.150487
Internal energy at 298.15 K (Hartree): -455.141986
Enthalpy at 298.15 K (Hartree): -455.141042
Free energy at 298.15 K (Hartree): -455.184213
Heat capacity at 298.15 K (cal/mol K): 30.741
Atomization energy at 0 K (kcal/mol): -1642.544340567
Atomization energy at 298.15 K (kcal/mol): -1652.318420751
Atomization enthalpy at 298.15 K (kcal/mol): -1661.801336759
Atomization free energy at 298.15 K (kcal/mol): -1526.9515351861