Molecule SMILES: CC1OCC2=C1OC=N2
Rotational constants A, B, C (GHz): 3.14374, 1.62016, 1.1408
Dipole moment mu (Debye): 1.4554
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1036.0469
Zero-point vibrational energy (Hartree): 0.126131
Internal energy at 0 K (Hartree): -437.902265
Internal energy at 298.15 K (Hartree): -437.894957
Enthalpy at 298.15 K (Hartree): -437.894013
Free energy at 298.15 K (Hartree): -437.934333
Heat capacity at 298.15 K (cal/mol K): 27.364
Atomization energy at 0 K (kcal/mol): -1635.7295928271
Atomization energy at 298.15 K (kcal/mol): -1645.364366013
Atomization enthalpy at 298.15 K (kcal/mol): -1654.254286016
Atomization free energy at 298.15 K (kcal/mol): -1526.089965329