Molecule SMILES: O=C1NCC2CCCN12
Rotational constants A, B, C (GHz): 2.62197, 1.79389, 1.21728
Dipole moment mu (Debye): 4.0325
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1039.3302
Zero-point vibrational energy (Hartree): 0.164103
Internal energy at 0 K (Hartree): -419.273524
Internal energy at 298.15 K (Hartree): -419.266042
Enthalpy at 298.15 K (Hartree): -419.265098
Free energy at 298.15 K (Hartree): -419.305676
Heat capacity at 298.15 K (cal/mol K): 29.057
Atomization energy at 0 K (kcal/mol): -1856.084398249
Atomization energy at 298.15 K (kcal/mol): -1868.2756431011
Atomization enthalpy at 298.15 K (kcal/mol): -1878.944551119
Atomization free energy at 298.15 K (kcal/mol): -1726.388955602