Molecule SMILES: CC(C)c1nc[nH]n1
Rotational constants A, B, C (GHz): 4.39996, 1.56833, 1.26087
Dipole moment mu (Debye): 2.3849
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 982.3789
Zero-point vibrational energy (Hartree): 0.143952
Internal energy at 0 K (Hartree): -360.081757
Internal energy at 298.15 K (Hartree): -360.073974
Enthalpy at 298.15 K (Hartree): -360.073029
Free energy at 298.15 K (Hartree): -360.114416
Heat capacity at 298.15 K (cal/mol K): 28.439
Atomization energy at 0 K (kcal/mol): -1627.668612213
Atomization energy at 298.15 K (kcal/mol): -1637.8932438591
Atomization enthalpy at 298.15 K (kcal/mol): -1647.376159867
Atomization free energy at 298.15 K (kcal/mol): -1514.0518326731