Molecule SMILES: CC12CC(C#C)C1N2
Rotational constants A, B, C (GHz): 5.61948, 1.37221, 1.26836
Dipole moment mu (Debye): 1.384
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 994.0996
Zero-point vibrational energy (Hartree): 0.141507
Internal energy at 0 K (Hartree): -326.657226
Internal energy at 298.15 K (Hartree): -326.649433
Enthalpy at 298.15 K (Hartree): -326.648489
Free energy at 298.15 K (Hartree): -326.689024
Heat capacity at 298.15 K (cal/mol K): 29.869
Atomization energy at 0 K (kcal/mol): -1658.822551536
Atomization energy at 298.15 K (kcal/mol): -1669.0421631101
Atomization enthalpy at 298.15 K (kcal/mol): -1678.525706627
Atomization free energy at 298.15 K (kcal/mol): -1545.2817005851