Molecule SMILES: CN=C1CC2(CN2)CO1
Rotational constants A, B, C (GHz): 4.51617, 1.00497, 0.91615
Dipole moment mu (Debye): 2.4411
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1326.2697
Zero-point vibrational energy (Hartree): 0.159881
Internal energy at 0 K (Hartree): -419.195318
Internal energy at 298.15 K (Hartree): -419.186557
Enthalpy at 298.15 K (Hartree): -419.185613
Free energy at 298.15 K (Hartree): -419.229874
Heat capacity at 298.15 K (cal/mol K): 31.961
Atomization energy at 0 K (kcal/mol): -1807.009429395
Atomization energy at 298.15 K (kcal/mol): -1818.398090236
Atomization enthalpy at 298.15 K (kcal/mol): -1829.066998254
Atomization free energy at 298.15 K (kcal/mol): -1678.822518384