Molecule SMILES: CN1C2C(C#C)C1C2=O
Rotational constants A, B, C (GHz): 3.4597, 1.27185, 1.05208
Dipole moment mu (Debye): 1.5296
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1130.4096
Zero-point vibrational energy (Hartree): 0.122103
Internal energy at 0 K (Hartree): -400.647018
Internal energy at 298.15 K (Hartree): -400.638756
Enthalpy at 298.15 K (Hartree): -400.637812
Free energy at 298.15 K (Hartree): -400.679668
Heat capacity at 298.15 K (cal/mol K): 31.329
Atomization energy at 0 K (kcal/mol): -1612.235655867
Atomization energy at 298.15 K (kcal/mol): -1621.2724129761
Atomization enthalpy at 298.15 K (kcal/mol): -1630.162332979
Atomization free energy at 298.15 K (kcal/mol): -1503.217262279