Molecule SMILES: O=CC(=O)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.15453, 1.70951, 1.17956
Dipole moment mu (Debye): 2.5262
Isotropic polarizability alpha (Bohr^3): 64.57
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0988
HOMO-LUMO gap (Hartree): 0.1598
Electronic spatial extent r2 (Bohr^2): 1034.6737
Zero-point vibrational energy (Hartree): 0.097657
Internal energy at 0 K (Hartree): -473.809155
Internal energy at 298.15 K (Hartree): -473.80028
Enthalpy at 298.15 K (Hartree): -473.799336
Free energy at 298.15 K (Hartree): -473.843799
Heat capacity at 298.15 K (cal/mol K): 30.167
Atomization energy at 0 K (kcal/mol): -1440.9689969881
Atomization energy at 298.15 K (kcal/mol): -1447.842730574
Atomization enthalpy at 298.15 K (kcal/mol): -1455.546658567
Atomization free energy at 298.15 K (kcal/mol): -1346.060770774