Molecule SMILES: C#CC12CC(C1)(N2)C#C
Rotational constants A, B, C (GHz): 6.28138, 0.93828, 0.93748
Dipole moment mu (Debye): 1.536
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1255.2456
Zero-point vibrational energy (Hartree): 0.122893
Internal energy at 0 K (Hartree): -363.473034
Internal energy at 298.15 K (Hartree): -363.464949
Enthalpy at 298.15 K (Hartree): -363.464004
Free energy at 298.15 K (Hartree): -363.505375
Heat capacity at 298.15 K (cal/mol K): 31.833
Atomization energy at 0 K (kcal/mol): -1639.734982774
Atomization energy at 298.15 K (kcal/mol): -1648.8834364851
Atomization enthalpy at 298.15 K (kcal/mol): -1657.772728979
Atomization free energy at 298.15 K (kcal/mol): -1530.7787125771