Molecule SMILES: CCC1CNCC(=O)C1
Rotational constants A, B, C (GHz): 3.01718, 1.02847, 0.82519
Dipole moment mu (Debye): 2.6791
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1446.0257
Zero-point vibrational energy (Hartree): 0.195518
Internal energy at 0 K (Hartree): -404.376659
Internal energy at 298.15 K (Hartree): -404.367399
Enthalpy at 298.15 K (Hartree): -404.366454
Free energy at 298.15 K (Hartree): -404.410984
Heat capacity at 298.15 K (cal/mol K): 34.949
Atomization energy at 0 K (kcal/mol): -2069.0640903941
Atomization energy at 298.15 K (kcal/mol): -2082.805909985
Atomization enthalpy at 298.15 K (kcal/mol): -2095.253178509
Atomization free energy at 298.15 K (kcal/mol): -1920.983889065