Molecule SMILES: NC(=O)C1=CCOC1=N
Rotational constants A, B, C (GHz): 2.9054, 1.46603, 0.98037
Dipole moment mu (Debye): 2.657
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1124.2316
Zero-point vibrational energy (Hartree): 0.114307
Internal energy at 0 K (Hartree): -454.010638
Internal energy at 298.15 K (Hartree): -454.002905
Enthalpy at 298.15 K (Hartree): -454.001961
Free energy at 298.15 K (Hartree): -454.04313
Heat capacity at 298.15 K (cal/mol K): 29.127
Atomization energy at 0 K (kcal/mol): -1555.13045434
Atomization energy at 298.15 K (kcal/mol): -1563.609355948
Atomization enthalpy at 298.15 K (kcal/mol): -1571.906279946
Atomization free energy at 298.15 K (kcal/mol): -1452.134264625