Molecule SMILES: NC1C2OC1C2(O)C#N
Rotational constants A, B, C (GHz): 3.77402, 1.29333, 1.08118
Dipole moment mu (Debye): 3.7429
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1077.7453
Zero-point vibrational energy (Hartree): 0.111861
Internal energy at 0 K (Hartree): -453.866237
Internal energy at 298.15 K (Hartree): -453.858221
Enthalpy at 298.15 K (Hartree): -453.857277
Free energy at 298.15 K (Hartree): -453.898402
Heat capacity at 298.15 K (cal/mol K): 30.832
Atomization energy at 0 K (kcal/mol): -1464.5175272311
Atomization energy at 298.15 K (kcal/mol): -1472.818843792
Atomization enthalpy at 298.15 K (kcal/mol): -1481.11576779
Atomization free energy at 298.15 K (kcal/mol): -1361.316142073