Molecule SMILES: OC1C2NC2C1(O)C#N
Rotational constants A, B, C (GHz): 2.61694, 1.4619, 1.33277
Dipole moment mu (Debye): 5.9102
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 999.4693
Zero-point vibrational energy (Hartree): 0.112205
Internal energy at 0 K (Hartree): -453.897545
Internal energy at 298.15 K (Hartree): -453.889417
Enthalpy at 298.15 K (Hartree): -453.888473
Free energy at 298.15 K (Hartree): -453.930307
Heat capacity at 298.15 K (cal/mol K): 30.631
Atomization energy at 0 K (kcal/mol): -1484.163579003
Atomization energy at 298.15 K (kcal/mol): -1492.394614556
Atomization enthalpy at 298.15 K (kcal/mol): -1500.691538554
Atomization free energy at 298.15 K (kcal/mol): -1381.336816718