Molecule SMILES: C1CN1CCC(=O)N
Rotational constants A, B, C (GHz): 6.13494, 0.89169, 0.84107
Dipole moment mu (Debye): 2.5793
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1365.3827
Zero-point vibrational energy (Hartree): 0.152797
Internal energy at 0 K (Hartree): -381.123914
Internal energy at 298.15 K (Hartree): -381.114634
Enthalpy at 298.15 K (Hartree): -381.11369
Free energy at 298.15 K (Hartree): -381.160582
Heat capacity at 298.15 K (cal/mol K): 31.736
Atomization energy at 0 K (kcal/mol): -1666.050827707
Atomization energy at 298.15 K (kcal/mol): -1676.224631124
Atomization enthalpy at 298.15 K (kcal/mol): -1686.301170646
Atomization free energy at 298.15 K (kcal/mol): -1548.316334109