Molecule SMILES: NC1=NC(CCO1)C=O
Rotational constants A, B, C (GHz): 3.16492, 1.18874, 0.91741
Dipole moment mu (Debye): 2.8109
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1232.5492
Zero-point vibrational energy (Hartree): 0.136732
Internal energy at 0 K (Hartree): -455.177967
Internal energy at 298.15 K (Hartree): -455.169545
Enthalpy at 298.15 K (Hartree): -455.168601
Free energy at 298.15 K (Hartree): -455.211508
Heat capacity at 298.15 K (cal/mol K): 31.172
Atomization energy at 0 K (kcal/mol): -1659.788287887
Atomization energy at 298.15 K (kcal/mol): -1669.6119412821
Atomization enthalpy at 298.15 K (kcal/mol): -1679.09485729
Atomization free energy at 298.15 K (kcal/mol): -1544.079393341