Molecule SMILES: NC(=O)C1OCC1=NO
Rotational constants A, B, C (GHz): 2.73623, 1.25276, 0.916
Dipole moment mu (Debye): 4.6588
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1209.0873
Zero-point vibrational energy (Hartree): 0.11094
Internal energy at 0 K (Hartree): -491.037396
Internal energy at 298.15 K (Hartree): -491.028536
Enthalpy at 298.15 K (Hartree): -491.027592
Free energy at 298.15 K (Hartree): -491.071771
Heat capacity at 298.15 K (cal/mol K): 31.719
Atomization energy at 0 K (kcal/mol): -1435.2454873991
Atomization energy at 298.15 K (kcal/mol): -1443.016558855
Atomization enthalpy at 298.15 K (kcal/mol): -1451.3134828531
Atomization free energy at 298.15 K (kcal/mol): -1333.174873459