Molecule SMILES: O=C1NCCC2CN12
Rotational constants A, B, C (GHz): 3.01712, 2.58937, 1.55362
Dipole moment mu (Debye): 4.6413
Isotropic polarizability alpha (Bohr^3): 64.88
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 809.8862
Zero-point vibrational energy (Hartree): 0.133809
Internal energy at 0 K (Hartree): -379.941996
Internal energy at 298.15 K (Hartree): -379.935365
Enthalpy at 298.15 K (Hartree): -379.934421
Free energy at 298.15 K (Hartree): -379.972704
Heat capacity at 298.15 K (cal/mol K): 25.74
Atomization energy at 0 K (kcal/mol): -1552.238265359
Atomization energy at 298.15 K (kcal/mol): -1562.297234629
Atomization enthalpy at 298.15 K (kcal/mol): -1571.187782141
Atomization free energy at 298.15 K (kcal/mol): -1444.1347798931