Molecule SMILES: CCC#CC1C2CCC12
Rotational constants A, B, C (GHz): 3.6396, 0.8055, 0.76667
Dipole moment mu (Debye): 0.2293
Isotropic polarizability alpha (Bohr^3): 92.57
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1623.9329
Zero-point vibrational energy (Hartree): 0.182543
Internal energy at 0 K (Hartree): -349.905788
Internal energy at 298.15 K (Hartree): -349.896462
Enthalpy at 298.15 K (Hartree): -349.895518
Free energy at 298.15 K (Hartree): -349.941791
Heat capacity at 298.15 K (cal/mol K): 34.369
Atomization energy at 0 K (kcal/mol): -2059.210944076
Atomization energy at 298.15 K (kcal/mol): -2072.0240503471
Atomization enthalpy at 298.15 K (kcal/mol): -2083.878950375
Atomization free energy at 298.15 K (kcal/mol): -1919.4333143261