Molecule SMILES: OCC1=NC=CC(=N)O1
Rotational constants A, B, C (GHz): 3.75028, 1.19578, 0.9118
Dipole moment mu (Debye): 0.5078
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1202.4833
Zero-point vibrational energy (Hartree): 0.113329
Internal energy at 0 K (Hartree): -453.977537
Internal energy at 298.15 K (Hartree): -453.96965
Enthalpy at 298.15 K (Hartree): -453.968705
Free energy at 298.15 K (Hartree): -454.010402
Heat capacity at 298.15 K (cal/mol K): 28.971
Atomization energy at 0 K (kcal/mol): -1534.359278931
Atomization energy at 298.15 K (kcal/mol): -1542.741544153
Atomization enthalpy at 298.15 K (kcal/mol): -1551.037840642
Atomization free energy at 298.15 K (kcal/mol): -1431.5971500731