Molecule SMILES: CCCOC(=O)N1CC1
Rotational constants A, B, C (GHz): 4.63028, 0.72578, 0.65033
Dipole moment mu (Debye): 2.3607
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1768.6924
Zero-point vibrational energy (Hartree): 0.169677
Internal energy at 0 K (Hartree): -440.300062
Internal energy at 298.15 K (Hartree): -440.290097
Enthalpy at 298.15 K (Hartree): -440.289152
Free energy at 298.15 K (Hartree): -440.336419
Heat capacity at 298.15 K (cal/mol K): 34.533
Atomization energy at 0 K (kcal/mol): -1884.6655506721
Atomization energy at 298.15 K (kcal/mol): -1896.187243421
Atomization enthalpy at 298.15 K (kcal/mol): -1907.448519935
Atomization free energy at 298.15 K (kcal/mol): -1750.975385731