Molecule SMILES: OCC1=NC=CNC1=N
Rotational constants A, B, C (GHz): 2.66085, 1.53853, 0.9807
Dipole moment mu (Debye): 6.0442
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1626
Electronic spatial extent r2 (Bohr^2): 1139.5611
Zero-point vibrational energy (Hartree): 0.126296
Internal energy at 0 K (Hartree): -434.094726
Internal energy at 298.15 K (Hartree): -434.086878
Enthalpy at 298.15 K (Hartree): -434.085933
Free energy at 298.15 K (Hartree): -434.12721
Heat capacity at 298.15 K (cal/mol K): 29.943
Atomization energy at 0 K (kcal/mol): -1595.625492637
Atomization energy at 298.15 K (kcal/mol): -1604.9207834541
Atomization enthalpy at 298.15 K (kcal/mol): -1613.810075948
Atomization free energy at 298.15 K (kcal/mol): -1485.886718717