Molecule SMILES: OC1C(=O)C2CN2C1=N
Rotational constants A, B, C (GHz): 2.2539, 2.06685, 1.19847
Dipole moment mu (Debye): 1.8315
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 981.5362
Zero-point vibrational energy (Hartree): 0.112706
Internal energy at 0 K (Hartree): -453.931328
Internal energy at 298.15 K (Hartree): -453.923699
Enthalpy at 298.15 K (Hartree): -453.922755
Free energy at 298.15 K (Hartree): -453.963548
Heat capacity at 298.15 K (cal/mol K): 28.829
Atomization energy at 0 K (kcal/mol): -1505.3627155501
Atomization energy at 298.15 K (kcal/mol): -1513.906878094
Atomization enthalpy at 298.15 K (kcal/mol): -1522.203802092
Atomization free energy at 298.15 K (kcal/mol): -1402.195843387