Molecule SMILES: CCC1(CO1)C(=O)NC
Rotational constants A, B, C (GHz): 2.31724, 1.2646, 1.02426
Dipole moment mu (Debye): 2.0976
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1285.7099
Zero-point vibrational energy (Hartree): 0.169225
Internal energy at 0 K (Hartree): -440.306305
Internal energy at 298.15 K (Hartree): -440.296095
Enthalpy at 298.15 K (Hartree): -440.295151
Free energy at 298.15 K (Hartree): -440.342027
Heat capacity at 298.15 K (cal/mol K): 36.131
Atomization energy at 0 K (kcal/mol): -1888.5830893591
Atomization energy at 298.15 K (kcal/mol): -1899.951042403
Atomization enthalpy at 298.15 K (kcal/mol): -1911.212946426
Atomization free energy at 298.15 K (kcal/mol): -1754.494456203