Molecule SMILES: O=C1NCC1NCC#C
Rotational constants A, B, C (GHz): 3.20149, 1.00746, 0.8975
Dipole moment mu (Debye): 3.674
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1319.2086
Zero-point vibrational energy (Hartree): 0.135619
Internal energy at 0 K (Hartree): -417.973314
Internal energy at 298.15 K (Hartree): -417.964265
Enthalpy at 298.15 K (Hartree): -417.963321
Free energy at 298.15 K (Hartree): -418.007908
Heat capacity at 298.15 K (cal/mol K): 32.686
Atomization energy at 0 K (kcal/mol): -1668.042541273
Atomization energy at 298.15 K (kcal/mol): -1677.4733740341
Atomization enthalpy at 298.15 K (kcal/mol): -1686.956290042
Atomization free energy at 298.15 K (kcal/mol): -1553.250437376