Molecule SMILES: CCC1CC1(C)CC#C
Rotational constants A, B, C (GHz): 4.29783, 0.76655, 0.72998
Dipole moment mu (Debye): 0.7251
Isotropic polarizability alpha (Bohr^3): 92.56
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1665.4012
Zero-point vibrational energy (Hartree): 0.202919
Internal energy at 0 K (Hartree): -351.120252
Internal energy at 298.15 K (Hartree): -351.109542
Enthalpy at 298.15 K (Hartree): -351.108597
Free energy at 298.15 K (Hartree): -351.155939
Heat capacity at 298.15 K (cal/mol K): 39.916
Atomization energy at 0 K (kcal/mol): -2193.446414338
Atomization energy at 298.15 K (kcal/mol): -2207.1681536411
Atomization enthalpy at 298.15 K (kcal/mol): -2220.20841817
Atomization free energy at 298.15 K (kcal/mol): -2040.099529972