Molecule SMILES: N=C1OC=C(O1)N(=O)=O
Rotational constants A, B, C (GHz): 4.5688, 1.18244, 0.93934
Dipole moment mu (Debye): 4.1048
Isotropic polarizability alpha (Bohr^3): 60.71
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.1076
HOMO-LUMO gap (Hartree): 0.1559
Electronic spatial extent r2 (Bohr^2): 1107.9739
Zero-point vibrational energy (Hartree): 0.06506
Internal energy at 0 K (Hartree): -525.737091
Internal energy at 298.15 K (Hartree): -525.730146
Enthalpy at 298.15 K (Hartree): -525.729202
Free energy at 298.15 K (Hartree): -525.769173
Heat capacity at 298.15 K (cal/mol K): 24.873
Atomization energy at 0 K (kcal/mol): -1110.810784219
Atomization energy at 298.15 K (kcal/mol): -1116.228696925
Atomization enthalpy at 298.15 K (kcal/mol): -1122.1536369031
Atomization free energy at 298.15 K (kcal/mol): -1033.787192014