Molecule SMILES: COC1=NCCN1C=N
Rotational constants A, B, C (GHz): 1.95913, 1.86606, 0.97316
Dipole moment mu (Debye): 2.2983
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1200.7029
Zero-point vibrational energy (Hartree): 0.14876
Internal energy at 0 K (Hartree): -435.277827
Internal energy at 298.15 K (Hartree): -435.268628
Enthalpy at 298.15 K (Hartree): -435.267683
Free energy at 298.15 K (Hartree): -435.313435
Heat capacity at 298.15 K (cal/mol K): 31.535
Atomization energy at 0 K (kcal/mol): -1710.180398132
Atomization energy at 298.15 K (kcal/mol): -1720.405029778
Atomization enthalpy at 298.15 K (kcal/mol): -1730.480314282
Atomization free energy at 298.15 K (kcal/mol): -1589.0310005561