Molecule SMILES: OC1C2C1C1(CN21)C#C
Rotational constants A, B, C (GHz): 4.02706, 1.14854, 1.0095
Dipole moment mu (Debye): 1.503
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1165.0582
Zero-point vibrational energy (Hartree): 0.12233
Internal energy at 0 K (Hartree): -400.608185
Internal energy at 298.15 K (Hartree): -400.600212
Enthalpy at 298.15 K (Hartree): -400.599268
Free energy at 298.15 K (Hartree): -400.640281
Heat capacity at 298.15 K (cal/mol K): 31.533
Atomization energy at 0 K (kcal/mol): -1587.8675988701
Atomization energy at 298.15 K (kcal/mol): -1597.0857060801
Atomization enthalpy at 298.15 K (kcal/mol): -1605.975626083
Atomization free energy at 298.15 K (kcal/mol): -1478.5015652961