Molecule SMILES: CC1CC1C(C#C)C#N
Rotational constants A, B, C (GHz): 2.10439, 1.3156, 0.89774
Dipole moment mu (Debye): 4.1824
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1311.4073
Zero-point vibrational energy (Hartree): 0.145598
Internal energy at 0 K (Hartree): -364.775145
Internal energy at 298.15 K (Hartree): -364.765534
Enthalpy at 298.15 K (Hartree): -364.76459
Free energy at 298.15 K (Hartree): -364.810066
Heat capacity at 298.15 K (cal/mol K): 34.897
Atomization energy at 0 K (kcal/mol): -1828.9697343591
Atomization energy at 298.15 K (kcal/mol): -1838.9377148241
Atomization enthalpy at 298.15 K (kcal/mol): -1849.013626837
Atomization free energy at 298.15 K (kcal/mol): -1708.2614756101