Molecule SMILES: O=C1NCC(C=C1)C#C
Rotational constants A, B, C (GHz): 4.89491, 1.01379, 0.86733
Dipole moment mu (Debye): 3.5725
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1268.5053
Zero-point vibrational energy (Hartree): 0.125263
Internal energy at 0 K (Hartree): -400.75761
Internal energy at 298.15 K (Hartree): -400.749584
Enthalpy at 298.15 K (Hartree): -400.74864
Free energy at 298.15 K (Hartree): -400.790272
Heat capacity at 298.15 K (cal/mol K): 30.571
Atomization energy at 0 K (kcal/mol): -1681.633131195
Atomization energy at 298.15 K (kcal/mol): -1690.817980428
Atomization enthalpy at 298.15 K (kcal/mol): -1699.707900431
Atomization free energy at 298.15 K (kcal/mol): -1572.622267715