Molecule SMILES: CC#CC1CCC(C)C1
Rotational constants A, B, C (GHz): 4.19967, 0.7102, 0.64506
Dipole moment mu (Debye): 0.0883
Isotropic polarizability alpha (Bohr^3): 95.87
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1843.5022
Zero-point vibrational energy (Hartree): 0.20551
Internal energy at 0 K (Hartree): -351.159168
Internal energy at 298.15 K (Hartree): -351.148668
Enthalpy at 298.15 K (Hartree): -351.147724
Free energy at 298.15 K (Hartree): -351.19805
Heat capacity at 298.15 K (cal/mol K): 37.288
Atomization energy at 0 K (kcal/mol): -2217.8665545821
Atomization energy at 298.15 K (kcal/mol): -2231.7200707751
Atomization enthalpy at 298.15 K (kcal/mol): -2244.760962813
Atomization free energy at 298.15 K (kcal/mol): -2066.5245614711