Molecule SMILES: CN1CCCNC1=O
Rotational constants A, B, C (GHz): 3.08639, 2.14043, 1.32984
Dipole moment mu (Debye): 3.9897
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 929.84
Zero-point vibrational energy (Hartree): 0.15657
Internal energy at 0 K (Hartree): -381.175749
Internal energy at 298.15 K (Hartree): -381.167809
Enthalpy at 298.15 K (Hartree): -381.166865
Free energy at 298.15 K (Hartree): -381.208204
Heat capacity at 298.15 K (cal/mol K): 28.995
Atomization energy at 0 K (kcal/mol): -1698.577756722
Atomization energy at 298.15 K (kcal/mol): -1709.592422199
Atomization enthalpy at 298.15 K (kcal/mol): -1719.668961721
Atomization free energy at 298.15 K (kcal/mol): -1578.1995677071