Molecule SMILES: C1CCCN(CC1)C=O
Rotational constants A, B, C (GHz): 2.59432, 1.24975, 0.99254
Dipole moment mu (Debye): 3.963
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1277.5109
Zero-point vibrational energy (Hartree): 0.197204
Internal energy at 0 K (Hartree): -404.393922
Internal energy at 298.15 K (Hartree): -404.385235
Enthalpy at 298.15 K (Hartree): -404.384291
Free energy at 298.15 K (Hartree): -404.427833
Heat capacity at 298.15 K (cal/mol K): 33.207
Atomization energy at 0 K (kcal/mol): -2079.896778261
Atomization energy at 298.15 K (kcal/mol): -2093.9981605091
Atomization enthalpy at 298.15 K (kcal/mol): -2106.446056542
Atomization free energy at 298.15 K (kcal/mol): -1931.556788206