Molecule SMILES: NC1=NC2COC2C1O
Rotational constants A, B, C (GHz): 2.74047, 1.72412, 1.25409
Dipole moment mu (Debye): 0.3685
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 998.7578
Zero-point vibrational energy (Hartree): 0.138705
Internal energy at 0 K (Hartree): -455.141675
Internal energy at 298.15 K (Hartree): -455.134207
Enthalpy at 298.15 K (Hartree): -455.133263
Free energy at 298.15 K (Hartree): -455.173486
Heat capacity at 298.15 K (cal/mol K): 29.583
Atomization energy at 0 K (kcal/mol): -1637.014731259
Atomization energy at 298.15 K (kcal/mol): -1647.43702824
Atomization enthalpy at 298.15 K (kcal/mol): -1656.919944248
Atomization free energy at 298.15 K (kcal/mol): -1520.220246143