Molecule SMILES: CC1(O)C2CN2C1C#N
Rotational constants A, B, C (GHz): 2.31165, 1.63048, 1.28845
Dipole moment mu (Debye): 3.3724
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1032.4317
Zero-point vibrational energy (Hartree): 0.134833
Internal energy at 0 K (Hartree): -417.969527
Internal energy at 298.15 K (Hartree): -417.961027
Enthalpy at 298.15 K (Hartree): -417.960083
Free energy at 298.15 K (Hartree): -418.002239
Heat capacity at 298.15 K (cal/mol K): 32.398
Atomization energy at 0 K (kcal/mol): -1665.6661646901
Atomization energy at 298.15 K (kcal/mol): -1675.4414998921
Atomization enthalpy at 298.15 K (kcal/mol): -1684.9244159
Atomization free energy at 298.15 K (kcal/mol): -1549.693088855