Molecule SMILES: NC1=NC2C(O)C2OC1
Rotational constants A, B, C (GHz): 2.97899, 1.43895, 1.27763
Dipole moment mu (Debye): 2.9076
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1034.3146
Zero-point vibrational energy (Hartree): 0.137492
Internal energy at 0 K (Hartree): -455.121364
Internal energy at 298.15 K (Hartree): -455.113557
Enthalpy at 298.15 K (Hartree): -455.112613
Free energy at 298.15 K (Hartree): -455.153447
Heat capacity at 298.15 K (cal/mol K): 30.849
Atomization energy at 0 K (kcal/mol): -1624.26939596
Atomization energy at 298.15 K (kcal/mol): -1634.47896739
Atomization enthalpy at 298.15 K (kcal/mol): -1643.961883398
Atomization free energy at 298.15 K (kcal/mol): -1507.645593292