Molecule SMILES: NC1=NC2COCC2O1
Rotational constants A, B, C (GHz): 3.38788, 1.45633, 1.26628
Dipole moment mu (Debye): 2.411
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1019.4151
Zero-point vibrational energy (Hartree): 0.139458
Internal energy at 0 K (Hartree): -455.175529
Internal energy at 298.15 K (Hartree): -455.168335
Enthalpy at 298.15 K (Hartree): -455.167391
Free energy at 298.15 K (Hartree): -455.207177
Heat capacity at 298.15 K (cal/mol K): 28.29
Atomization energy at 0 K (kcal/mol): -1658.258420945
Atomization energy at 298.15 K (kcal/mol): -1668.852655392
Atomization enthalpy at 298.15 K (kcal/mol): -1678.3355714
Atomization free energy at 298.15 K (kcal/mol): -1541.361651862