Molecule SMILES: CC(C)Cc1cn[nH]n1
Rotational constants A, B, C (GHz): 4.08094, 0.89275, 0.84128
Dipole moment mu (Debye): 0.4949
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1447.9299
Zero-point vibrational energy (Hartree): 0.172329
Internal energy at 0 K (Hartree): -399.348938
Internal energy at 298.15 K (Hartree): -399.339831
Enthalpy at 298.15 K (Hartree): -399.338887
Free energy at 298.15 K (Hartree): -399.383908
Heat capacity at 298.15 K (cal/mol K): 33.211
Atomization energy at 0 K (kcal/mol): -1891.13642348
Atomization energy at 298.15 K (kcal/mol): -1903.1965189511
Atomization enthalpy at 298.15 K (kcal/mol): -1914.458422974
Atomization free energy at 298.15 K (kcal/mol): -1756.4717370621