Molecule SMILES: OC1C2CNC1C(=N)O2
Rotational constants A, B, C (GHz): 3.01548, 1.53511, 1.49176
Dipole moment mu (Debye): 2.1516
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 950.4396
Zero-point vibrational energy (Hartree): 0.139863
Internal energy at 0 K (Hartree): -455.150332
Internal energy at 298.15 K (Hartree): -455.143422
Enthalpy at 298.15 K (Hartree): -455.142478
Free energy at 298.15 K (Hartree): -455.181408
Heat capacity at 298.15 K (cal/mol K): 28.184
Atomization energy at 0 K (kcal/mol): -1642.4470766721
Atomization energy at 298.15 K (kcal/mol): -1653.219523675
Atomization enthalpy at 298.15 K (kcal/mol): -1662.702439683
Atomization free energy at 298.15 K (kcal/mol): -1525.191372441