Molecule SMILES: CC1(C)CC2C(C#C)N12
Rotational constants A, B, C (GHz): 2.94463, 1.39729, 1.17102
Dipole moment mu (Debye): 1.3801
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1132.1768
Zero-point vibrational energy (Hartree): 0.168877
Internal energy at 0 K (Hartree): -365.93695
Internal energy at 298.15 K (Hartree): -365.927901
Enthalpy at 298.15 K (Hartree): -365.926957
Free energy at 298.15 K (Hartree): -365.969906
Heat capacity at 298.15 K (cal/mol K): 35.587
Atomization energy at 0 K (kcal/mol): -1930.1612081901
Atomization energy at 298.15 K (kcal/mol): -1942.2589542011
Atomization enthalpy at 298.15 K (kcal/mol): -1953.520858224
Atomization free energy at 298.15 K (kcal/mol): -1794.8489324841