Molecule SMILES: N=C1CC2C(O1)C2C#C
Rotational constants A, B, C (GHz): 2.51221, 1.65423, 1.33435
Dipole moment mu (Debye): 2.856
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 997.7565
Zero-point vibrational energy (Hartree): 0.124477
Internal energy at 0 K (Hartree): -400.717668
Internal energy at 298.15 K (Hartree): -400.710015
Enthalpy at 298.15 K (Hartree): -400.709071
Free energy at 298.15 K (Hartree): -400.749994
Heat capacity at 298.15 K (cal/mol K): 29.69
Atomization energy at 0 K (kcal/mol): -1656.569166717
Atomization energy at 298.15 K (kcal/mol): -1665.988076807
Atomization enthalpy at 298.15 K (kcal/mol): -1674.87799681
Atomization free energy at 298.15 K (kcal/mol): -1547.347460213