Molecule SMILES: CC1CNCC(=O)N1C
Rotational constants A, B, C (GHz): 2.02805, 1.79112, 1.02955
Dipole moment mu (Debye): 3.6826
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1195.7877
Zero-point vibrational energy (Hartree): 0.184543
Internal energy at 0 K (Hartree): -420.44226
Internal energy at 298.15 K (Hartree): -420.433151
Enthalpy at 298.15 K (Hartree): -420.432207
Free energy at 298.15 K (Hartree): -420.476079
Heat capacity at 298.15 K (cal/mol K): 34.354
Atomization energy at 0 K (kcal/mol): -1961.625136959
Atomization energy at 298.15 K (kcal/mol): -1974.5725301561
Atomization enthalpy at 298.15 K (kcal/mol): -1986.427430184
Atomization free energy at 298.15 K (kcal/mol): -1819.6047900431