Molecule SMILES: CC1(C(N1)(C=O)C=O)C
Rotational constants A, B, C (GHz): 1.9199, 1.69834, 1.08828
Dipole moment mu (Debye): 2.6284
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1151.1585
Zero-point vibrational energy (Hartree): 0.144239
Internal energy at 0 K (Hartree): -439.088316
Internal energy at 298.15 K (Hartree): -439.078712
Enthalpy at 298.15 K (Hartree): -439.077768
Free energy at 298.15 K (Hartree): -439.122411
Heat capacity at 298.15 K (cal/mol K): 34.837
Atomization energy at 0 K (kcal/mol): -1752.1356498721
Atomization energy at 298.15 K (kcal/mol): -1762.1067678821
Atomization enthalpy at 298.15 K (kcal/mol): -1772.182679895
Atomization free energy at 298.15 K (kcal/mol): -1630.397021345