Molecule SMILES: O=C1C2NC1C(=C2)C#C
Rotational constants A, B, C (GHz): 3.34408, 1.3031, 1.16329
Dipole moment mu (Debye): 2.7892
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1054.8688
Zero-point vibrational energy (Hartree): 0.10087
Internal energy at 0 K (Hartree): -399.487375
Internal energy at 298.15 K (Hartree): -399.480162
Enthalpy at 298.15 K (Hartree): -399.479218
Free energy at 298.15 K (Hartree): -399.519097
Heat capacity at 298.15 K (cal/mol K): 28.092
Atomization energy at 0 K (kcal/mol): -1512.400856494
Atomization energy at 298.15 K (kcal/mol): -1520.3187650561
Atomization enthalpy at 298.15 K (kcal/mol): -1528.022693049
Atomization free energy at 298.15 K (kcal/mol): -1416.171096326