Molecule SMILES: CC(C=O)C12CN(C1)C2
Rotational constants A, B, C (GHz): 2.74008, 1.26864, 1.03604
Dipole moment mu (Debye): 2.4783
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1212.2051
Zero-point vibrational energy (Hartree): 0.170254
Internal energy at 0 K (Hartree): -403.077405
Internal energy at 298.15 K (Hartree): -403.068581
Enthalpy at 298.15 K (Hartree): -403.067636
Free energy at 298.15 K (Hartree): -403.112016
Heat capacity at 298.15 K (cal/mol K): 32.613
Atomization energy at 0 K (kcal/mol): -1881.6221320221
Atomization energy at 298.15 K (kcal/mol): -1893.860440049
Atomization enthalpy at 298.15 K (kcal/mol): -1905.121716563
Atomization free energy at 298.15 K (kcal/mol): -1747.092360039