Molecule SMILES: CC(=O)C1CC2CN2C1
Rotational constants A, B, C (GHz): 3.11047, 1.26233, 1.18205
Dipole moment mu (Debye): 2.3398
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1149.5818
Zero-point vibrational energy (Hartree): 0.17161
Internal energy at 0 K (Hartree): -403.152849
Internal energy at 298.15 K (Hartree): -403.144299
Enthalpy at 298.15 K (Hartree): -403.143355
Free energy at 298.15 K (Hartree): -403.186585
Heat capacity at 298.15 K (cal/mol K): 32.225
Atomization energy at 0 K (kcal/mol): -1928.9639210181
Atomization energy at 298.15 K (kcal/mol): -1941.374166511
Atomization enthalpy at 298.15 K (kcal/mol): -1952.636070534
Atomization free energy at 298.15 K (kcal/mol): -1793.88507866