Molecule SMILES: CN=c1occ(o1)C#C
Rotational constants A, B, C (GHz): 6.51901, 0.92324, 0.81277
Dipole moment mu (Debye): 2.9824
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1347.9312
Zero-point vibrational energy (Hartree): 0.098922
Internal energy at 0 K (Hartree): -436.661626
Internal energy at 298.15 K (Hartree): -436.653137
Enthalpy at 298.15 K (Hartree): -436.652193
Free energy at 298.15 K (Hartree): -436.695454
Heat capacity at 298.15 K (cal/mol K): 30.088
Atomization energy at 0 K (kcal/mol): -1485.0690744901
Atomization energy at 298.15 K (kcal/mol): -1492.185654059
Atomization enthalpy at 298.15 K (kcal/mol): -1499.889582052
Atomization free energy at 298.15 K (kcal/mol): -1389.904824604