Molecule SMILES: O=C1NC(C=C1)C#C
Rotational constants A, B, C (GHz): 4.89054, 1.48023, 1.26541
Dipole moment mu (Debye): 3.8073
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 921.3268
Zero-point vibrational energy (Hartree): 0.095656
Internal energy at 0 K (Hartree): -361.467361
Internal energy at 298.15 K (Hartree): -361.460299
Enthalpy at 298.15 K (Hartree): -361.459355
Free energy at 298.15 K (Hartree): -361.49884
Heat capacity at 298.15 K (cal/mol K): 26.268
Atomization energy at 0 K (kcal/mol): -1403.689942316
Atomization energy at 298.15 K (kcal/mol): -1410.8134244841
Atomization enthalpy at 298.15 K (kcal/mol): -1417.924983981
Atomization free energy at 298.15 K (kcal/mol): -1316.434815866