Molecule SMILES: CCC1CNCC(=O)O1
Rotational constants A, B, C (GHz): 2.51547, 1.27534, 0.89431
Dipole moment mu (Debye): 3.8495
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1323.3114
Zero-point vibrational energy (Hartree): 0.171933
Internal energy at 0 K (Hartree): -440.322251
Internal energy at 298.15 K (Hartree): -440.31325
Enthalpy at 298.15 K (Hartree): -440.312305
Free energy at 298.15 K (Hartree): -440.356487
Heat capacity at 298.15 K (cal/mol K): 33.274
Atomization energy at 0 K (kcal/mol): -1898.5893478731
Atomization energy at 298.15 K (kcal/mol): -1910.7159592981
Atomization enthalpy at 298.15 K (kcal/mol): -1921.977235812
Atomization free energy at 298.15 K (kcal/mol): -1763.5682363431