Molecule SMILES: OCC1=NC2(CC2)CN1
Rotational constants A, B, C (GHz): 3.27146, 1.15275, 0.92858
Dipole moment mu (Debye): 3.5939
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1283.8887
Zero-point vibrational energy (Hartree): 0.16019
Internal energy at 0 K (Hartree): -419.205288
Internal energy at 298.15 K (Hartree): -419.196682
Enthalpy at 298.15 K (Hartree): -419.195738
Free energy at 298.15 K (Hartree): -419.23876
Heat capacity at 298.15 K (cal/mol K): 32.617
Atomization energy at 0 K (kcal/mol): -1813.265694125
Atomization energy at 298.15 K (kcal/mol): -1824.751618861
Atomization enthalpy at 298.15 K (kcal/mol): -1835.420526879
Atomization free energy at 298.15 K (kcal/mol): -1684.398563358