Molecule SMILES: OC1(C=O)C2CN2C1=N
Rotational constants A, B, C (GHz): 2.77751, 1.47888, 1.28578
Dipole moment mu (Debye): 2.2024
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1006.0345
Zero-point vibrational energy (Hartree): 0.111633
Internal energy at 0 K (Hartree): -453.900327
Internal energy at 298.15 K (Hartree): -453.892459
Enthalpy at 298.15 K (Hartree): -453.891515
Free energy at 298.15 K (Hartree): -453.932818
Heat capacity at 298.15 K (cal/mol K): 29.503
Atomization energy at 0 K (kcal/mol): -1485.9093090411
Atomization energy at 298.15 K (kcal/mol): -1494.303496934
Atomization enthalpy at 298.15 K (kcal/mol): -1502.600420932
Atomization free energy at 298.15 K (kcal/mol): -1382.912491817