Molecule SMILES: CC(C)Cc1ncno1
Rotational constants A, B, C (GHz): 4.13193, 0.92959, 0.87627
Dipole moment mu (Debye): 2.1409
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1392.6408
Zero-point vibrational energy (Hartree): 0.159168
Internal energy at 0 K (Hartree): -419.225692
Internal energy at 298.15 K (Hartree): -419.216677
Enthalpy at 298.15 K (Hartree): -419.215732
Free energy at 298.15 K (Hartree): -419.261152
Heat capacity at 298.15 K (cal/mol K): 32.254
Atomization energy at 0 K (kcal/mol): -1826.069387761
Atomization energy at 298.15 K (kcal/mol): -1837.2986613161
Atomization enthalpy at 298.15 K (kcal/mol): -1847.966941825
Atomization free energy at 298.15 K (kcal/mol): -1698.449744886