Molecule SMILES: CN1CCCN(C1=O)C
Rotational constants A, B, C (GHz): 2.2166, 1.75004, 1.02428
Dipole moment mu (Debye): 3.7901
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1201.1294
Zero-point vibrational energy (Hartree): 0.184278
Internal energy at 0 K (Hartree): -420.459723
Internal energy at 298.15 K (Hartree): -420.450275
Enthalpy at 298.15 K (Hartree): -420.44933
Free energy at 298.15 K (Hartree): -420.494121
Heat capacity at 298.15 K (cal/mol K): 34.11
Atomization energy at 0 K (kcal/mol): -1972.583326626
Atomization energy at 298.15 K (kcal/mol): -1985.317994272
Atomization enthalpy at 298.15 K (kcal/mol): -1997.172266791
Atomization free energy at 298.15 K (kcal/mol): -1830.926307421