Molecule SMILES: CC(C#C)C1CC1(C)C
Rotational constants A, B, C (GHz): 2.25855, 1.15767, 0.93856
Dipole moment mu (Debye): 0.5749
Isotropic polarizability alpha (Bohr^3): 91.86
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1404.571
Zero-point vibrational energy (Hartree): 0.20249
Internal energy at 0 K (Hartree): -351.121626
Internal energy at 298.15 K (Hartree): -351.110852
Enthalpy at 298.15 K (Hartree): -351.109908
Free energy at 298.15 K (Hartree): -351.15704
Heat capacity at 298.15 K (cal/mol K): 40.574
Atomization energy at 0 K (kcal/mol): -2194.308611704
Atomization energy at 298.15 K (kcal/mol): -2207.9901904311
Atomization enthalpy at 298.15 K (kcal/mol): -2221.031082469
Atomization free energy at 298.15 K (kcal/mol): -2040.7904173811