Molecule SMILES: NC1=NC2CC1(O)C2O
Rotational constants A, B, C (GHz): 2.11208, 1.79161, 1.64435
Dipole moment mu (Debye): 2.8202
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 946.458
Zero-point vibrational energy (Hartree): 0.13683
Internal energy at 0 K (Hartree): -455.121882
Internal energy at 298.15 K (Hartree): -455.11381
Enthalpy at 298.15 K (Hartree): -455.112866
Free energy at 298.15 K (Hartree): -455.153831
Heat capacity at 298.15 K (cal/mol K): 32.243
Atomization energy at 0 K (kcal/mol): -1624.594445622
Atomization energy at 298.15 K (kcal/mol): -1634.637727167
Atomization enthalpy at 298.15 K (kcal/mol): -1644.120643175
Atomization free energy at 298.15 K (kcal/mol): -1507.886556748