Molecule SMILES: CC1(CCNCC1=O)C
Rotational constants A, B, C (GHz): 2.17022, 1.62111, 1.21106
Dipole moment mu (Debye): 3.1398
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1146.5885
Zero-point vibrational energy (Hartree): 0.194748
Internal energy at 0 K (Hartree): -404.376812
Internal energy at 298.15 K (Hartree): -404.367548
Enthalpy at 298.15 K (Hartree): -404.366604
Free energy at 298.15 K (Hartree): -404.41034
Heat capacity at 298.15 K (cal/mol K): 35.87
Atomization energy at 0 K (kcal/mol): -2069.160099271
Atomization energy at 298.15 K (kcal/mol): -2082.8994088261
Atomization enthalpy at 298.15 K (kcal/mol): -2095.347304859
Atomization free energy at 298.15 K (kcal/mol): -1920.5797732691