Molecule SMILES: O=C1NCC(N1)C#C
Rotational constants A, B, C (GHz): 4.03553, 1.58072, 1.38225
Dipole moment mu (Debye): 3.7572
Isotropic polarizability alpha (Bohr^3): 63.17
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 897.4376
Zero-point vibrational energy (Hartree): 0.108849
Internal energy at 0 K (Hartree): -378.73225
Internal energy at 298.15 K (Hartree): -378.725082
Enthalpy at 298.15 K (Hartree): -378.724138
Free energy at 298.15 K (Hartree): -378.763741
Heat capacity at 298.15 K (cal/mol K): 26.865
Atomization energy at 0 K (kcal/mol): -1420.963382559
Atomization energy at 298.15 K (kcal/mol): -1428.908274008
Atomization enthalpy at 298.15 K (kcal/mol): -1436.61282951
Atomization free energy at 298.15 K (kcal/mol): -1326.722198412