Molecule SMILES: O=C1C=C(C#C)C2CN12
Rotational constants A, B, C (GHz): 3.84798, 1.24836, 0.99724
Dipole moment mu (Debye): 4.5419
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0791
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1120.3135
Zero-point vibrational energy (Hartree): 0.100927
Internal energy at 0 K (Hartree): -399.526133
Internal energy at 298.15 K (Hartree): -399.518825
Enthalpy at 298.15 K (Hartree): -399.517881
Free energy at 298.15 K (Hartree): -399.557964
Heat capacity at 298.15 K (cal/mol K): 28.001
Atomization energy at 0 K (kcal/mol): -1536.7218503161
Atomization energy at 298.15 K (kcal/mol): -1544.580145523
Atomization enthalpy at 298.15 K (kcal/mol): -1552.284073516
Atomization free energy at 298.15 K (kcal/mol): -1440.5604886291