Molecule SMILES: C#CC12CC(C1)C21CN1
Rotational constants A, B, C (GHz): 2.37913, 1.6852, 1.27387
Dipole moment mu (Debye): 1.141
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1049.7347
Zero-point vibrational energy (Hartree): 0.147852
Internal energy at 0 K (Hartree): -364.696612
Internal energy at 298.15 K (Hartree): -364.688842
Enthalpy at 298.15 K (Hartree): -364.687898
Free energy at 298.15 K (Hartree): -364.728606
Heat capacity at 298.15 K (cal/mol K): 31.272
Atomization energy at 0 K (kcal/mol): -1779.6895700621
Atomization energy at 298.15 K (kcal/mol): -1790.8127945961
Atomization enthalpy at 298.15 K (kcal/mol): -1800.888706609
Atomization free energy at 298.15 K (kcal/mol): -1657.1445924701