Molecule SMILES: O=C1CC(=O)C2CC2N1
Rotational constants A, B, C (GHz): 2.43172, 1.69704, 1.12457
Dipole moment mu (Debye): 4.5053
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1050.4386
Zero-point vibrational energy (Hartree): 0.125673
Internal energy at 0 K (Hartree): -437.934427
Internal energy at 298.15 K (Hartree): -437.926932
Enthalpy at 298.15 K (Hartree): -437.925988
Free energy at 298.15 K (Hartree): -437.966714
Heat capacity at 298.15 K (cal/mol K): 28.935
Atomization energy at 0 K (kcal/mol): -1655.9115372851
Atomization energy at 298.15 K (kcal/mol): -1665.4289662881
Atomization enthalpy at 298.15 K (kcal/mol): -1674.318886291
Atomization free energy at 298.15 K (kcal/mol): -1546.4093342581