Molecule SMILES: CC1CCNCC1=O
Rotational constants A, B, C (GHz): 2.93263, 2.0219, 1.29338
Dipole moment mu (Debye): 3.2187
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 968.746
Zero-point vibrational energy (Hartree): 0.167054
Internal energy at 0 K (Hartree): -365.089682
Internal energy at 298.15 K (Hartree): -365.08182
Enthalpy at 298.15 K (Hartree): -365.080876
Free energy at 298.15 K (Hartree): -365.121781
Heat capacity at 298.15 K (cal/mol K): 29.895
Atomization energy at 0 K (kcal/mol): -1793.174110963
Atomization energy at 298.15 K (kcal/mol): -1805.126902395
Atomization enthalpy at 298.15 K (kcal/mol): -1815.796437922
Atomization free energy at 298.15 K (kcal/mol): -1666.195154777