Molecule SMILES: O=C1CC2(CN12)C#C
Rotational constants A, B, C (GHz): 5.4561, 1.4777, 1.34592
Dipole moment mu (Debye): 3.6411
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 889.1917
Zero-point vibrational energy (Hartree): 0.094121
Internal energy at 0 K (Hartree): -361.406196
Internal energy at 298.15 K (Hartree): -361.399253
Enthalpy at 298.15 K (Hartree): -361.398309
Free energy at 298.15 K (Hartree): -361.437264
Heat capacity at 298.15 K (cal/mol K): 26.289
Atomization energy at 0 K (kcal/mol): -1365.3083543311
Atomization energy at 298.15 K (kcal/mol): -1372.5065100701
Atomization enthalpy at 298.15 K (kcal/mol): -1379.618069567
Atomization free energy at 298.15 K (kcal/mol): -1277.7953216821