Molecule SMILES: C1CC1N2CC(=O)C2
Rotational constants A, B, C (GHz): 6.99241, 1.13877, 1.02879
Dipole moment mu (Debye): 2.5539
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1121.5301
Zero-point vibrational energy (Hartree): 0.141277
Internal energy at 0 K (Hartree): -363.833861
Internal energy at 298.15 K (Hartree): -363.826316
Enthalpy at 298.15 K (Hartree): -363.825372
Free energy at 298.15 K (Hartree): -363.866119
Heat capacity at 298.15 K (cal/mol K): 28.168
Atomization energy at 0 K (kcal/mol): -1632.986750988
Atomization energy at 298.15 K (kcal/mol): -1643.361357285
Atomization enthalpy at 298.15 K (kcal/mol): -1652.844900802
Atomization free energy at 298.15 K (kcal/mol): -1519.4785305051