Molecule SMILES: O=C1NC=NC2CC2O1
Rotational constants A, B, C (GHz): 2.99822, 1.67934, 1.1481
Dipole moment mu (Debye): 2.2795
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1005.7802
Zero-point vibrational energy (Hartree): 0.114945
Internal energy at 0 K (Hartree): -453.965479
Internal energy at 298.15 K (Hartree): -453.958397
Enthalpy at 298.15 K (Hartree): -453.957452
Free energy at 298.15 K (Hartree): -453.997341
Heat capacity at 298.15 K (cal/mol K): 27.04
Atomization energy at 0 K (kcal/mol): -1526.792775409
Atomization energy at 298.15 K (kcal/mol): -1535.680185376
Atomization enthalpy at 298.15 K (kcal/mol): -1543.976481865
Atomization free energy at 298.15 K (kcal/mol): -1423.401255024