Molecule SMILES: OC1(CNC1=N)C1CO1
Rotational constants A, B, C (GHz): 2.65899, 1.35591, 1.27947
Dipole moment mu (Debye): 2.2517
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1071.7379
Zero-point vibrational energy (Hartree): 0.135146
Internal energy at 0 K (Hartree): -455.101345
Internal energy at 298.15 K (Hartree): -455.092607
Enthalpy at 298.15 K (Hartree): -455.091663
Free energy at 298.15 K (Hartree): -455.13487
Heat capacity at 298.15 K (cal/mol K): 32.265
Atomization energy at 0 K (kcal/mol): -1611.707293289
Atomization energy at 298.15 K (kcal/mol): -1621.33265384
Atomization enthalpy at 298.15 K (kcal/mol): -1630.815569848
Atomization free energy at 298.15 K (kcal/mol): -1495.988358599