Molecule SMILES: CC1COC2=C1NN=C2
Rotational constants A, B, C (GHz): 3.03414, 1.60472, 1.10088
Dipole moment mu (Debye): 3.5927
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1073.8754
Zero-point vibrational energy (Hartree): 0.13908
Internal energy at 0 K (Hartree): -418.013566
Internal energy at 298.15 K (Hartree): -418.006055
Enthalpy at 298.15 K (Hartree): -418.005111
Free energy at 298.15 K (Hartree): -418.045718
Heat capacity at 298.15 K (cal/mol K): 28.65
Atomization energy at 0 K (kcal/mol): -1693.3010335411
Atomization energy at 298.15 K (kcal/mol): -1703.696975144
Atomization enthalpy at 298.15 K (kcal/mol): -1713.179891152
Atomization free energy at 298.15 K (kcal/mol): -1576.9765526661