Molecule SMILES: C#CC1C2CCC1CC2
Rotational constants A, B, C (GHz): 2.9664, 1.39443, 1.36336
Dipole moment mu (Debye): 0.6936
Isotropic polarizability alpha (Bohr^3): 86.71
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1077.2887
Zero-point vibrational energy (Hartree): 0.185525
Internal energy at 0 K (Hartree): -349.949623
Internal energy at 298.15 K (Hartree): -349.941869
Enthalpy at 298.15 K (Hartree): -349.940925
Free energy at 298.15 K (Hartree): -349.9815
Heat capacity at 298.15 K (cal/mol K): 31.884
Atomization energy at 0 K (kcal/mol): -2086.717801091
Atomization energy at 298.15 K (kcal/mol): -2100.5173515101
Atomization enthalpy at 298.15 K (kcal/mol): -2112.372251538
Atomization free energy at 298.15 K (kcal/mol): -1944.351069207