Molecule SMILES: C#CC1(CC1)N2CC2
Rotational constants A, B, C (GHz): 2.71627, 2.12142, 1.46578
Dipole moment mu (Debye): 0.5591
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 908.9264
Zero-point vibrational energy (Hartree): 0.140835
Internal energy at 0 K (Hartree): -326.64286
Internal energy at 298.15 K (Hartree): -326.634998
Enthalpy at 298.15 K (Hartree): -326.634054
Free energy at 298.15 K (Hartree): -326.674831
Heat capacity at 298.15 K (cal/mol K): 30.254
Atomization energy at 0 K (kcal/mol): -1649.807757242
Atomization energy at 298.15 K (kcal/mol): -1659.9840706951
Atomization enthalpy at 298.15 K (kcal/mol): -1669.467614212
Atomization free energy at 298.15 K (kcal/mol): -1536.375465348