Molecule SMILES: Cc1c(nn(c1O)C)C
Rotational constants A, B, C (GHz): 2.36423, 1.57941, 0.96406
Dipole moment mu (Debye): 2.4691
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1235.3526
Zero-point vibrational energy (Hartree): 0.157738
Internal energy at 0 K (Hartree): -419.24279
Internal energy at 298.15 K (Hartree): -419.232455
Enthalpy at 298.15 K (Hartree): -419.231511
Free energy at 298.15 K (Hartree): -419.278601
Heat capacity at 298.15 K (cal/mol K): 35.73
Atomization energy at 0 K (kcal/mol): -1836.798536643
Atomization energy at 298.15 K (kcal/mol): -1847.1994983181
Atomization enthalpy at 298.15 K (kcal/mol): -1857.868406336
Atomization free energy at 298.15 K (kcal/mol): -1709.399149427