Molecule SMILES: CC(C)Cc1[nH]ncn1
Rotational constants A, B, C (GHz): 4.12719, 0.89159, 0.87324
Dipole moment mu (Debye): 2.9467
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1429.301
Zero-point vibrational energy (Hartree): 0.172502
Internal energy at 0 K (Hartree): -399.371811
Internal energy at 298.15 K (Hartree): -399.362711
Enthalpy at 298.15 K (Hartree): -399.361767
Free energy at 298.15 K (Hartree): -399.406898
Heat capacity at 298.15 K (cal/mol K): 33.117
Atomization energy at 0 K (kcal/mol): -1905.489436837
Atomization energy at 298.15 K (kcal/mol): -1917.5539248711
Atomization enthalpy at 298.15 K (kcal/mol): -1928.815828894
Atomization free energy at 298.15 K (kcal/mol): -1770.8981689721