Molecule SMILES: CCC1COC(=O)N1C
Rotational constants A, B, C (GHz): 2.80567, 1.23151, 0.94944
Dipole moment mu (Debye): 5.0455
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1287.6574
Zero-point vibrational energy (Hartree): 0.171246
Internal energy at 0 K (Hartree): -440.34482
Internal energy at 298.15 K (Hartree): -440.335289
Enthalpy at 298.15 K (Hartree): -440.334345
Free energy at 298.15 K (Hartree): -440.379965
Heat capacity at 298.15 K (cal/mol K): 33.718
Atomization energy at 0 K (kcal/mol): -1912.7515984941
Atomization energy at 298.15 K (kcal/mol): -1924.545630149
Atomization enthalpy at 298.15 K (kcal/mol): -1935.807534172
Atomization free energy at 298.15 K (kcal/mol): -1778.3008926451