Molecule SMILES: NC(=O)C1NCC1=NO
Rotational constants A, B, C (GHz): 2.77648, 1.22684, 0.88749
Dipole moment mu (Debye): 3.7407
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1244.2751
Zero-point vibrational energy (Hartree): 0.123709
Internal energy at 0 K (Hartree): -471.160433
Internal energy at 298.15 K (Hartree): -471.15147
Enthalpy at 298.15 K (Hartree): -471.150526
Free energy at 298.15 K (Hartree): -471.194707
Heat capacity at 298.15 K (cal/mol K): 32.646
Atomization energy at 0 K (kcal/mol): -1500.181373737
Atomization energy at 298.15 K (kcal/mol): -1508.7763645101
Atomization enthalpy at 298.15 K (kcal/mol): -1517.666284513
Atomization free energy at 298.15 K (kcal/mol): -1391.309817255