Molecule SMILES: CC1OCC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.13431, 1.29988, 0.96275
Dipole moment mu (Debye): 2.4703
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0719
HOMO-LUMO gap (Hartree): 0.1705
Electronic spatial extent r2 (Bohr^2): 1163.2102
Zero-point vibrational energy (Hartree): 0.111538
Internal energy at 0 K (Hartree): -453.942786
Internal energy at 298.15 K (Hartree): -453.934392
Enthalpy at 298.15 K (Hartree): -453.933447
Free energy at 298.15 K (Hartree): -453.976315
Heat capacity at 298.15 K (cal/mol K): 29.655
Atomization energy at 0 K (kcal/mol): -1512.5527136721
Atomization energy at 298.15 K (kcal/mol): -1520.616831831
Atomization enthalpy at 298.15 K (kcal/mol): -1528.91312832
Atomization free energy at 298.15 K (kcal/mol): -1410.2072507901