Molecule SMILES: CCC1CN1C(=O)OC
Rotational constants A, B, C (GHz): 2.82716, 1.12274, 0.89324
Dipole moment mu (Debye): 2.2367
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1372.4025
Zero-point vibrational energy (Hartree): 0.169507
Internal energy at 0 K (Hartree): -440.300941
Internal energy at 298.15 K (Hartree): -440.290973
Enthalpy at 298.15 K (Hartree): -440.290029
Free energy at 298.15 K (Hartree): -440.336357
Heat capacity at 298.15 K (cal/mol K): 35.115
Atomization energy at 0 K (kcal/mol): -1885.2171310831
Atomization energy at 298.15 K (kcal/mol): -1896.7369413051
Atomization enthalpy at 298.15 K (kcal/mol): -1907.9988453281
Atomization free energy at 298.15 K (kcal/mol): -1750.9364801731