Molecule SMILES: CC(C)Oc1c[nH]cn1
Rotational constants A, B, C (GHz): 4.27418, 0.97131, 0.87757
Dipole moment mu (Debye): 2.5028
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1374.3468
Zero-point vibrational energy (Hartree): 0.15958
Internal energy at 0 K (Hartree): -419.248824
Internal energy at 298.15 K (Hartree): -419.239825
Enthalpy at 298.15 K (Hartree): -419.238881
Free energy at 298.15 K (Hartree): -419.283156
Heat capacity at 298.15 K (cal/mol K): 33.428
Atomization energy at 0 K (kcal/mol): -1840.5849259491
Atomization energy at 298.15 K (kcal/mol): -1851.824239648
Atomization enthalpy at 298.15 K (kcal/mol): -1862.493147666
Atomization free energy at 298.15 K (kcal/mol): -1712.2574529221