Molecule SMILES: CN1C2C(O)C1C2=O
Rotational constants A, B, C (GHz): 3.39895, 2.01638, 1.50594
Dipole moment mu (Debye): 1.8271
Isotropic polarizability alpha (Bohr^3): 62.4
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 837.8297
Zero-point vibrational energy (Hartree): 0.118135
Internal energy at 0 K (Hartree): -399.731098
Internal energy at 298.15 K (Hartree): -399.724006
Enthalpy at 298.15 K (Hartree): -399.723061
Free energy at 298.15 K (Hartree): -399.76214
Heat capacity at 298.15 K (cal/mol K): 27.23
Atomization energy at 0 K (kcal/mol): -1432.168810772
Atomization energy at 298.15 K (kcal/mol): -1441.049945649
Atomization enthalpy at 298.15 K (kcal/mol): -1449.346869647
Atomization free energy at 298.15 K (kcal/mol): -1331.012477445