Molecule SMILES: CC1NC11C2NC2C1O
Rotational constants A, B, C (GHz): 2.5853, 1.43746, 1.24378
Dipole moment mu (Debye): 1.5892
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1101.3606
Zero-point vibrational energy (Hartree): 0.159595
Internal energy at 0 K (Hartree): -419.130523
Internal energy at 298.15 K (Hartree): -419.122095
Enthalpy at 298.15 K (Hartree): -419.121151
Free energy at 298.15 K (Hartree): -419.163427
Heat capacity at 298.15 K (cal/mol K): 32.645
Atomization energy at 0 K (kcal/mol): -1766.34998374
Atomization energy at 298.15 K (kcal/mol): -1777.947605078
Atomization enthalpy at 298.15 K (kcal/mol): -1788.616513096
Atomization free energy at 298.15 K (kcal/mol): -1637.126427861