Molecule SMILES: CCC1CNCC(=N)O1
Rotational constants A, B, C (GHz): 2.51531, 1.27708, 0.8937
Dipole moment mu (Debye): 3.0277
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1340.1548
Zero-point vibrational energy (Hartree): 0.184306
Internal energy at 0 K (Hartree): -420.420691
Internal energy at 298.15 K (Hartree): -420.411629
Enthalpy at 298.15 K (Hartree): -420.410685
Free energy at 298.15 K (Hartree): -420.454841
Heat capacity at 298.15 K (cal/mol K): 34.042
Atomization energy at 0 K (kcal/mol): -1948.090395338
Atomization energy at 298.15 K (kcal/mol): -1961.0672814581
Atomization enthalpy at 298.15 K (kcal/mol): -1972.922181486
Atomization free energy at 298.15 K (kcal/mol): -1806.277753901