Molecule SMILES: CC(C)c1cncnn1
Rotational constants A, B, C (GHz): 3.49972, 1.13291, 1.05276
Dipole moment mu (Debye): 2.861
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0693
HOMO-LUMO gap (Hartree): 0.1652
Electronic spatial extent r2 (Bohr^2): 1219.527
Zero-point vibrational energy (Hartree): 0.148228
Internal energy at 0 K (Hartree): -398.148084
Internal energy at 298.15 K (Hartree): -398.139584
Enthalpy at 298.15 K (Hartree): -398.13864
Free energy at 298.15 K (Hartree): -398.181934
Heat capacity at 298.15 K (cal/mol K): 31.041
Atomization energy at 0 K (kcal/mol): -1765.441350708
Atomization energy at 298.15 K (kcal/mol): -1776.1052386541
Atomization enthalpy at 298.15 K (kcal/mol): -1786.181150667
Atomization free energy at 298.15 K (kcal/mol): -1643.4448159821