Molecule SMILES: CC1(CC(N1)C=O)C=O
Rotational constants A, B, C (GHz): 3.03612, 1.01141, 0.87927
Dipole moment mu (Debye): 3.9426
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1337.1053
Zero-point vibrational energy (Hartree): 0.144687
Internal energy at 0 K (Hartree): -439.079906
Internal energy at 298.15 K (Hartree): -439.070453
Enthalpy at 298.15 K (Hartree): -439.069509
Free energy at 298.15 K (Hartree): -439.115176
Heat capacity at 298.15 K (cal/mol K): 33.552
Atomization energy at 0 K (kcal/mol): -1746.858299182
Atomization energy at 298.15 K (kcal/mol): -1756.924171051
Atomization enthalpy at 298.15 K (kcal/mol): -1767.000083064
Atomization free energy at 298.15 K (kcal/mol): -1625.8569937301