Molecule SMILES: NC1=C(COC1=N)C=O
Rotational constants A, B, C (GHz): 3.25953, 1.26873, 0.91852
Dipole moment mu (Debye): 2.7736
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 1183.1306
Zero-point vibrational energy (Hartree): 0.112996
Internal energy at 0 K (Hartree): -453.99136
Internal energy at 298.15 K (Hartree): -453.982821
Enthalpy at 298.15 K (Hartree): -453.981877
Free energy at 298.15 K (Hartree): -454.025028
Heat capacity at 298.15 K (cal/mol K): 30.431
Atomization energy at 0 K (kcal/mol): -1543.033335838
Atomization energy at 298.15 K (kcal/mol): -1551.006465192
Atomization enthalpy at 298.15 K (kcal/mol): -1559.30338919
Atomization free energy at 298.15 K (kcal/mol): -1440.775096707