Molecule SMILES: CCC1(CO)NCC1=O
Rotational constants A, B, C (GHz): 1.99763, 1.40412, 1.19964
Dipole moment mu (Debye): 0.9326
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1188.26
Zero-point vibrational energy (Hartree): 0.169207
Internal energy at 0 K (Hartree): -440.276632
Internal energy at 298.15 K (Hartree): -440.266635
Enthalpy at 298.15 K (Hartree): -440.26569
Free energy at 298.15 K (Hartree): -440.312082
Heat capacity at 298.15 K (cal/mol K): 36.001
Atomization energy at 0 K (kcal/mol): -1869.9630148021
Atomization energy at 298.15 K (kcal/mol): -1881.464627263
Atomization enthalpy at 298.15 K (kcal/mol): -1892.7259037771
Atomization free energy at 298.15 K (kcal/mol): -1735.703699198