Molecule SMILES: O=C1NCCNC1C#C
Rotational constants A, B, C (GHz): 2.72724, 1.45053, 1.00161
Dipole moment mu (Debye): 4.092
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1157.3528
Zero-point vibrational energy (Hartree): 0.137462
Internal energy at 0 K (Hartree): -417.996692
Internal energy at 298.15 K (Hartree): -417.988401
Enthalpy at 298.15 K (Hartree): -417.987457
Free energy at 298.15 K (Hartree): -418.029782
Heat capacity at 298.15 K (cal/mol K): 31.436
Atomization energy at 0 K (kcal/mol): -1682.712446675
Atomization energy at 298.15 K (kcal/mol): -1692.6189312581
Atomization enthalpy at 298.15 K (kcal/mol): -1702.101847266
Atomization free energy at 298.15 K (kcal/mol): -1566.976569242