Molecule SMILES: CC1OCC2=C1N=NN2
Rotational constants A, B, C (GHz): 3.157, 1.60363, 1.13224
Dipole moment mu (Debye): 3.514
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1038.0432
Zero-point vibrational energy (Hartree): 0.126603
Internal energy at 0 K (Hartree): -434.053671
Internal energy at 298.15 K (Hartree): -434.046281
Enthalpy at 298.15 K (Hartree): -434.045337
Free energy at 298.15 K (Hartree): -434.085849
Heat capacity at 298.15 K (cal/mol K): 27.614
Atomization energy at 0 K (kcal/mol): -1569.8631106421
Atomization energy at 298.15 K (kcal/mol): -1579.445800581
Atomization enthalpy at 298.15 K (kcal/mol): -1588.335720584
Atomization free energy at 298.15 K (kcal/mol): -1459.932318968