Molecule SMILES: NC1=NC=C(O1)C1CO1
Rotational constants A, B, C (GHz): 4.15798, 1.10858, 0.92967
Dipole moment mu (Debye): 1.5021
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1213.299
Zero-point vibrational energy (Hartree): 0.113853
Internal energy at 0 K (Hartree): -453.953602
Internal energy at 298.15 K (Hartree): -453.945901
Enthalpy at 298.15 K (Hartree): -453.944957
Free energy at 298.15 K (Hartree): -453.986267
Heat capacity at 298.15 K (cal/mol K): 28.586
Atomization energy at 0 K (kcal/mol): -1519.339851016
Atomization energy at 298.15 K (kcal/mol): -1527.838832912
Atomization enthalpy at 298.15 K (kcal/mol): -1536.13575691
Atomization free energy at 298.15 K (kcal/mol): -1416.452220358