Molecule SMILES: CC(=O)C1(CC=O)CN1
Rotational constants A, B, C (GHz): 2.18369, 1.4155, 1.03608
Dipole moment mu (Debye): 2.6988
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1189.3495
Zero-point vibrational energy (Hartree): 0.1452
Internal energy at 0 K (Hartree): -439.089942
Internal energy at 298.15 K (Hartree): -439.080496
Enthalpy at 298.15 K (Hartree): -439.079552
Free energy at 298.15 K (Hartree): -439.124878
Heat capacity at 298.15 K (cal/mol K): 33.686
Atomization energy at 0 K (kcal/mol): -1753.1559795061
Atomization energy at 298.15 K (kcal/mol): -1763.2262439381
Atomization enthalpy at 298.15 K (kcal/mol): -1773.302155951
Atomization free energy at 298.15 K (kcal/mol): -1631.9450860481