Molecule SMILES: O=C1CCC2(CN12)C#C
Rotational constants A, B, C (GHz): 3.62033, 1.23728, 1.09961
Dipole moment mu (Debye): 3.8323
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1110.5241
Zero-point vibrational energy (Hartree): 0.123628
Internal energy at 0 K (Hartree): -400.72217
Internal energy at 298.15 K (Hartree): -400.714222
Enthalpy at 298.15 K (Hartree): -400.713278
Free energy at 298.15 K (Hartree): -400.754889
Heat capacity at 298.15 K (cal/mol K): 30.335
Atomization energy at 0 K (kcal/mol): -1659.3942122351
Atomization energy at 298.15 K (kcal/mol): -1668.6280071701
Atomization enthalpy at 298.15 K (kcal/mol): -1677.517927173
Atomization free energy at 298.15 K (kcal/mol): -1550.419116768