Molecule SMILES: O=C1CNCCNC=C1
Rotational constants A, B, C (GHz): 2.75374, 1.42658, 1.03901
Dipole moment mu (Debye): 4.2872
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 1157.3951
Zero-point vibrational energy (Hartree): 0.161834
Internal energy at 0 K (Hartree): -419.201424
Internal energy at 298.15 K (Hartree): -419.193253
Enthalpy at 298.15 K (Hartree): -419.192308
Free energy at 298.15 K (Hartree): -419.234132
Heat capacity at 298.15 K (cal/mol K): 31.851
Atomization energy at 0 K (kcal/mol): -1810.840999349
Atomization energy at 298.15 K (kcal/mol): -1822.5998905
Atomization enthalpy at 298.15 K (kcal/mol): -1833.268171009
Atomization free energy at 298.15 K (kcal/mol): -1681.494451706