Molecule SMILES: CC(C)Nc1ncno1
Rotational constants A, B, C (GHz): 4.31327, 0.95807, 0.87966
Dipole moment mu (Debye): 3.5768
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1362.737
Zero-point vibrational energy (Hartree): 0.147928
Internal energy at 0 K (Hartree): -435.280551
Internal energy at 298.15 K (Hartree): -435.271675
Enthalpy at 298.15 K (Hartree): -435.27073
Free energy at 298.15 K (Hartree): -435.314903
Heat capacity at 298.15 K (cal/mol K): 32.207
Atomization energy at 0 K (kcal/mol): -1711.889732648
Atomization energy at 298.15 K (kcal/mol): -1722.3170497011
Atomization enthalpy at 298.15 K (kcal/mol): -1732.392334205
Atomization free energy at 298.15 K (kcal/mol): -1589.952183768