Molecule SMILES: CN1C2C(CO)C1C2=O
Rotational constants A, B, C (GHz): 3.10051, 1.15195, 0.98406
Dipole moment mu (Debye): 1.9535
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1233.2971
Zero-point vibrational energy (Hartree): 0.146259
Internal energy at 0 K (Hartree): -439.012646
Internal energy at 298.15 K (Hartree): -439.003839
Enthalpy at 298.15 K (Hartree): -439.002895
Free energy at 298.15 K (Hartree): -439.046286
Heat capacity at 298.15 K (cal/mol K): 32.636
Atomization energy at 0 K (kcal/mol): -1704.6520438421
Atomization energy at 298.15 K (kcal/mol): -1715.1232865251
Atomization enthalpy at 298.15 K (kcal/mol): -1725.199198538
Atomization free energy at 298.15 K (kcal/mol): -1582.62789872