Molecule SMILES: CC(C)Nc1cn[nH]n1
Rotational constants A, B, C (GHz): 4.29227, 0.90674, 0.85483
Dipole moment mu (Debye): 1.5757
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1412.7652
Zero-point vibrational energy (Hartree): 0.160771
Internal energy at 0 K (Hartree): -415.394696
Internal energy at 298.15 K (Hartree): -415.385666
Enthalpy at 298.15 K (Hartree): -415.384722
Free energy at 298.15 K (Hartree): -415.429098
Heat capacity at 298.15 K (cal/mol K): 33.223
Atomization energy at 0 K (kcal/mol): -1771.245808958
Atomization energy at 298.15 K (kcal/mol): -1782.465042369
Atomization enthalpy at 298.15 K (kcal/mol): -1793.133950387
Atomization free energy at 298.15 K (kcal/mol): -1642.602071395