Molecule SMILES: OC1CCC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.06594, 1.60398, 1.15844
Dipole moment mu (Debye): 3.2442
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1009.9672
Zero-point vibrational energy (Hartree): 0.113241
Internal energy at 0 K (Hartree): -453.91986
Internal energy at 298.15 K (Hartree): -453.912285
Enthalpy at 298.15 K (Hartree): -453.911341
Free energy at 298.15 K (Hartree): -453.952172
Heat capacity at 298.15 K (cal/mol K): 27.992
Atomization energy at 0 K (kcal/mol): -1498.1664423381
Atomization energy at 298.15 K (kcal/mol): -1506.744490368
Atomization enthalpy at 298.15 K (kcal/mol): -1515.041414366
Atomization free energy at 298.15 K (kcal/mol): -1395.0573010031