Molecule SMILES: CCC1NC1C(=O)OC
Rotational constants A, B, C (GHz): 2.72761, 1.01544, 0.86139
Dipole moment mu (Debye): 1.5355
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1440.4019
Zero-point vibrational energy (Hartree): 0.169731
Internal energy at 0 K (Hartree): -440.293712
Internal energy at 298.15 K (Hartree): -440.28365
Enthalpy at 298.15 K (Hartree): -440.282706
Free energy at 298.15 K (Hartree): -440.329621
Heat capacity at 298.15 K (cal/mol K): 35.289
Atomization energy at 0 K (kcal/mol): -1880.6808685221
Atomization energy at 298.15 K (kcal/mol): -1892.1416928981
Atomization enthalpy at 298.15 K (kcal/mol): -1903.403596921
Atomization free energy at 298.15 K (kcal/mol): -1746.709579549