Molecule SMILES: OCC1=CN=CC(=N)O1
Rotational constants A, B, C (GHz): 2.88289, 1.36521, 0.9649
Dipole moment mu (Debye): 1.3983
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.1597
Electronic spatial extent r2 (Bohr^2): 1163.0375
Zero-point vibrational energy (Hartree): 0.113433
Internal energy at 0 K (Hartree): -453.95363
Internal energy at 298.15 K (Hartree): -453.945731
Enthalpy at 298.15 K (Hartree): -453.944787
Free energy at 298.15 K (Hartree): -453.986693
Heat capacity at 298.15 K (cal/mol K): 28.981
Atomization energy at 0 K (kcal/mol): -1519.357421268
Atomization energy at 298.15 K (kcal/mol): -1527.732156382
Atomization enthalpy at 298.15 K (kcal/mol): -1536.02908038
Atomization free energy at 298.15 K (kcal/mol): -1416.719539192