Molecule SMILES: CC12CN1C(=O)C2C=O
Rotational constants A, B, C (GHz): 1.95909, 1.84341, 1.20962
Dipole moment mu (Debye): 2.6512
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1055.1127
Zero-point vibrational energy (Hartree): 0.122141
Internal energy at 0 K (Hartree): -437.877303
Internal energy at 298.15 K (Hartree): -437.868834
Enthalpy at 298.15 K (Hartree): -437.86789
Free energy at 298.15 K (Hartree): -437.910703
Heat capacity at 298.15 K (cal/mol K): 30.654
Atomization energy at 0 K (kcal/mol): -1620.065713169
Atomization energy at 298.15 K (kcal/mol): -1628.971948406
Atomization enthalpy at 298.15 K (kcal/mol): -1637.861868409
Atomization free energy at 298.15 K (kcal/mol): -1511.261927659