Molecule SMILES: CC(O)C1C2CN2C1C
Rotational constants A, B, C (GHz): 2.45473, 1.38369, 1.03644
Dipole moment mu (Debye): 1.747
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1236.8823
Zero-point vibrational energy (Hartree): 0.193409
Internal energy at 0 K (Hartree): -404.302182
Internal energy at 298.15 K (Hartree): -404.292639
Enthalpy at 298.15 K (Hartree): -404.291695
Free energy at 298.15 K (Hartree): -404.336219
Heat capacity at 298.15 K (cal/mol K): 36.491
Atomization energy at 0 K (kcal/mol): -2022.3291026011
Atomization energy at 298.15 K (kcal/mol): -2035.893337145
Atomization enthalpy at 298.15 K (kcal/mol): -2048.341233178
Atomization free energy at 298.15 K (kcal/mol): -1874.0681786801