Molecule SMILES: CC(C)c1ncncn1
Rotational constants A, B, C (GHz): 3.5841, 1.15594, 1.0794
Dipole moment mu (Debye): 0.8432
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1198.3851
Zero-point vibrational energy (Hartree): 0.149307
Internal energy at 0 K (Hartree): -398.19249
Internal energy at 298.15 K (Hartree): -398.184073
Enthalpy at 298.15 K (Hartree): -398.183128
Free energy at 298.15 K (Hartree): -398.226398
Heat capacity at 298.15 K (cal/mol K): 30.593
Atomization energy at 0 K (kcal/mol): -1793.3065153621
Atomization energy at 298.15 K (kcal/mol): -1804.0224865551
Atomization enthalpy at 298.15 K (kcal/mol): -1814.097771059
Atomization free energy at 298.15 K (kcal/mol): -1671.3463761581