Molecule SMILES: NC(CO)C1=NC=NO1
Rotational constants A, B, C (GHz): 4.14244, 0.95867, 0.92464
Dipole moment mu (Debye): 1.8419
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1275.5514
Zero-point vibrational energy (Hartree): 0.125819
Internal energy at 0 K (Hartree): -471.191853
Internal energy at 298.15 K (Hartree): -471.183525
Enthalpy at 298.15 K (Hartree): -471.182581
Free energy at 298.15 K (Hartree): -471.226162
Heat capacity at 298.15 K (cal/mol K): 29.844
Atomization energy at 0 K (kcal/mol): -1519.897706517
Atomization energy at 298.15 K (kcal/mol): -1528.891165505
Atomization enthalpy at 298.15 K (kcal/mol): -1537.781085508
Atomization free energy at 298.15 K (kcal/mol): -1411.04811285