Molecule SMILES: CC(C)Nc1[nH]ncn1
Rotational constants A, B, C (GHz): 4.29101, 0.93476, 0.87144
Dipole moment mu (Debye): 4.2654
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1390.8227
Zero-point vibrational energy (Hartree): 0.160935
Internal energy at 0 K (Hartree): -415.419751
Internal energy at 298.15 K (Hartree): -415.410707
Enthalpy at 298.15 K (Hartree): -415.409762
Free energy at 298.15 K (Hartree): -415.4541
Heat capacity at 298.15 K (cal/mol K): 33.22
Atomization energy at 0 K (kcal/mol): -1786.968046953
Atomization energy at 298.15 K (kcal/mol): -1798.178495238
Atomization enthalpy at 298.15 K (kcal/mol): -1808.846775747
Atomization free energy at 298.15 K (kcal/mol): -1658.291051413