Molecule SMILES: C#CC1COCC1C#N
Rotational constants A, B, C (GHz): 2.13049, 1.66281, 1.02021
Dipole moment mu (Debye): 2.9825
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1129.6071
Zero-point vibrational energy (Hartree): 0.124601
Internal energy at 0 K (Hartree): -400.726221
Internal energy at 298.15 K (Hartree): -400.717827
Enthalpy at 298.15 K (Hartree): -400.716883
Free energy at 298.15 K (Hartree): -400.760401
Heat capacity at 298.15 K (cal/mol K): 30.546
Atomization energy at 0 K (kcal/mol): -1661.9362511941
Atomization energy at 298.15 K (kcal/mol): -1670.890177115
Atomization enthalpy at 298.15 K (kcal/mol): -1679.780097118
Atomization free energy at 298.15 K (kcal/mol): -1553.877946376