Molecule SMILES: C(C1CO1)C1=CN=NO1
Rotational constants A, B, C (GHz): 5.45239, 0.93704, 0.82456
Dipole moment mu (Debye): 4.7748
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1312.3409
Zero-point vibrational energy (Hartree): 0.112133
Internal energy at 0 K (Hartree): -453.897579
Internal energy at 298.15 K (Hartree): -453.889868
Enthalpy at 298.15 K (Hartree): -453.888924
Free energy at 298.15 K (Hartree): -453.931387
Heat capacity at 298.15 K (cal/mol K): 27.411
Atomization energy at 0 K (kcal/mol): -1484.1849143091
Atomization energy at 298.15 K (kcal/mol): -1492.6776211151
Atomization enthalpy at 298.15 K (kcal/mol): -1500.974545113
Atomization free energy at 298.15 K (kcal/mol): -1382.0145264381