Molecule SMILES: OC1C2C(C=O)N2C1=N
Rotational constants A, B, C (GHz): 2.10771, 1.81544, 1.65192
Dipole moment mu (Debye): 2.7926
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0731
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 919.536
Zero-point vibrational energy (Hartree): 0.112271
Internal energy at 0 K (Hartree): -453.897311
Internal energy at 298.15 K (Hartree): -453.889603
Enthalpy at 298.15 K (Hartree): -453.888659
Free energy at 298.15 K (Hartree): -453.929575
Heat capacity at 298.15 K (cal/mol K): 28.838
Atomization energy at 0 K (kcal/mol): -1484.0167418971
Atomization energy at 298.15 K (kcal/mol): -1492.5113312301
Atomization enthalpy at 298.15 K (kcal/mol): -1500.8082552281
Atomization free energy at 298.15 K (kcal/mol): -1380.8774801301