Molecule SMILES: C(C1CO1)C1=NC=NO1
Rotational constants A, B, C (GHz): 5.09483, 0.92757, 0.89695
Dipole moment mu (Debye): 2.801
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1288.2584
Zero-point vibrational energy (Hartree): 0.113233
Internal energy at 0 K (Hartree): -453.919992
Internal energy at 298.15 K (Hartree): -453.912422
Enthalpy at 298.15 K (Hartree): -453.911477
Free energy at 298.15 K (Hartree): -453.953797
Heat capacity at 298.15 K (cal/mol K): 26.684
Atomization energy at 0 K (kcal/mol): -1498.249273526
Atomization energy at 298.15 K (kcal/mol): -1506.8304591011
Atomization enthalpy at 298.15 K (kcal/mol): -1515.12675559
Atomization free energy at 298.15 K (kcal/mol): -1396.0770031281