Molecule SMILES: CC(C)Oc1cnc[nH]1
Rotational constants A, B, C (GHz): 4.12424, 0.97919, 0.86237
Dipole moment mu (Debye): 3.9301
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1378.6239
Zero-point vibrational energy (Hartree): 0.159351
Internal energy at 0 K (Hartree): -419.241831
Internal energy at 298.15 K (Hartree): -419.232801
Enthalpy at 298.15 K (Hartree): -419.231857
Free energy at 298.15 K (Hartree): -419.276592
Heat capacity at 298.15 K (cal/mol K): 33.219
Atomization energy at 0 K (kcal/mol): -1836.1967555121
Atomization energy at 298.15 K (kcal/mol): -1847.416616432
Atomization enthalpy at 298.15 K (kcal/mol): -1858.08552445
Atomization free energy at 298.15 K (kcal/mol): -1708.138483846