Molecule SMILES: CC1(O)C2CN2CC1O
Rotational constants A, B, C (GHz): 2.13508, 1.73986, 1.5084
Dipole moment mu (Debye): 2.4209
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1014.8834
Zero-point vibrational energy (Hartree): 0.170647
Internal energy at 0 K (Hartree): -440.262034
Internal energy at 298.15 K (Hartree): -440.253265
Enthalpy at 298.15 K (Hartree): -440.252321
Free energy at 298.15 K (Hartree): -440.29456
Heat capacity at 298.15 K (cal/mol K): 34.807
Atomization energy at 0 K (kcal/mol): -1860.8026384201
Atomization energy at 298.15 K (kcal/mol): -1873.0748319331
Atomization enthalpy at 298.15 K (kcal/mol): -1884.336735956
Atomization free energy at 298.15 K (kcal/mol): -1724.7084865