Molecule SMILES: COC1CC2CN2C1=O
Rotational constants A, B, C (GHz): 2.66178, 1.55512, 1.24535
Dipole moment mu (Debye): 3.1134
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1061.034
Zero-point vibrational energy (Hartree): 0.147933
Internal energy at 0 K (Hartree): -439.076168
Internal energy at 298.15 K (Hartree): -439.067939
Enthalpy at 298.15 K (Hartree): -439.066994
Free energy at 298.15 K (Hartree): -439.109197
Heat capacity at 298.15 K (cal/mol K): 30.69
Atomization energy at 0 K (kcal/mol): -1744.5126705401
Atomization energy at 298.15 K (kcal/mol): -1755.3466134251
Atomization enthalpy at 298.15 K (kcal/mol): -1765.421897929
Atomization free energy at 298.15 K (kcal/mol): -1622.1051174191