Molecule SMILES: COCC1=NC2CC2N1
Rotational constants A, B, C (GHz): 4.36096, 1.01267, 0.96917
Dipole moment mu (Debye): 2.1404
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1289.0802
Zero-point vibrational energy (Hartree): 0.159963
Internal energy at 0 K (Hartree): -419.189349
Internal energy at 298.15 K (Hartree): -419.180732
Enthalpy at 298.15 K (Hartree): -419.179788
Free energy at 298.15 K (Hartree): -419.223142
Heat capacity at 298.15 K (cal/mol K): 32.098
Atomization energy at 0 K (kcal/mol): -1803.263828174
Atomization energy at 298.15 K (kcal/mol): -1814.742850311
Atomization enthalpy at 298.15 K (kcal/mol): -1825.411758329
Atomization free energy at 298.15 K (kcal/mol): -1674.598127796