Molecule SMILES: CC(C)Nc1nnon1
Rotational constants A, B, C (GHz): 4.41418, 0.92887, 0.85076
Dipole moment mu (Debye): 4.1818
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1372.093
Zero-point vibrational energy (Hartree): 0.134871
Internal energy at 0 K (Hartree): -451.27833
Internal energy at 298.15 K (Hartree): -451.269522
Enthalpy at 298.15 K (Hartree): -451.268577
Free energy at 298.15 K (Hartree): -451.312522
Heat capacity at 298.15 K (cal/mol K): 31.781
Atomization energy at 0 K (kcal/mol): -1561.891863815
Atomization energy at 298.15 K (kcal/mol): -1571.472671227
Atomization enthalpy at 298.15 K (kcal/mol): -1580.954959726
Atomization free energy at 298.15 K (kcal/mol): -1446.231287462