Molecule SMILES: C#CC#CC1CN1
Rotational constants A, B, C (GHz): 15.14071, 1.04619, 1.04002
Dipole moment mu (Debye): 1.1151
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1073.5113
Zero-point vibrational energy (Hartree): 0.089455
Internal energy at 0 K (Hartree): -286.154755
Internal energy at 298.15 K (Hartree): -286.147821
Enthalpy at 298.15 K (Hartree): -286.146877
Free energy at 298.15 K (Hartree): -286.185722
Heat capacity at 298.15 K (cal/mol K): 24.778
Atomization energy at 0 K (kcal/mol): -1248.0507675731
Atomization energy at 298.15 K (kcal/mol): -1254.3660181491
Atomization enthalpy at 298.15 K (kcal/mol): -1260.88520915
Atomization free energy at 298.15 K (kcal/mol): -1169.857498592