Molecule SMILES: O=C1NCC2CCC2N1
Rotational constants A, B, C (GHz): 3.6029, 1.33064, 1.06159
Dipole moment mu (Debye): 4.0442
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1133.9996
Zero-point vibrational energy (Hartree): 0.163503
Internal energy at 0 K (Hartree): -419.251017
Internal energy at 298.15 K (Hartree): -419.243404
Enthalpy at 298.15 K (Hartree): -419.24246
Free energy at 298.15 K (Hartree): -419.283198
Heat capacity at 298.15 K (cal/mol K): 30.119
Atomization energy at 0 K (kcal/mol): -1841.961053186
Atomization energy at 298.15 K (kcal/mol): -1854.0700943591
Atomization enthalpy at 298.15 K (kcal/mol): -1864.739002377
Atomization free energy at 298.15 K (kcal/mol): -1712.2838083