Molecule SMILES: O=C1NC2C(N1)C2C#C
Rotational constants A, B, C (GHz): 2.50947, 1.7273, 1.35093
Dipole moment mu (Debye): 3.6427
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 963.097
Zero-point vibrational energy (Hartree): 0.113736
Internal energy at 0 K (Hartree): -416.802991
Internal energy at 298.15 K (Hartree): -416.795391
Enthalpy at 298.15 K (Hartree): -416.794446
Free energy at 298.15 K (Hartree): -416.835057
Heat capacity at 298.15 K (cal/mol K): 29.556
Atomization energy at 0 K (kcal/mol): -1561.50594578
Atomization energy at 298.15 K (kcal/mol): -1570.068933594
Atomization enthalpy at 298.15 K (kcal/mol): -1578.365230083
Atomization free energy at 298.15 K (kcal/mol): -1458.498460903