Molecule SMILES: CC1(N)CC(=O)NC1=O
Rotational constants A, B, C (GHz): 2.58127, 1.4425, 1.15499
Dipole moment mu (Debye): 2.45
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1093.3276
Zero-point vibrational energy (Hartree): 0.136714
Internal energy at 0 K (Hartree): -455.227852
Internal energy at 298.15 K (Hartree): -455.219279
Enthalpy at 298.15 K (Hartree): -455.218335
Free energy at 298.15 K (Hartree): -455.261228
Heat capacity at 298.15 K (cal/mol K): 32.329
Atomization energy at 0 K (kcal/mol): -1691.091574352
Atomization energy at 298.15 K (kcal/mol): -1700.820473888
Atomization enthalpy at 298.15 K (kcal/mol): -1710.303389896
Atomization free energy at 298.15 K (kcal/mol): -1575.279140821