Molecule SMILES: CCC#CC1CC(C)C1
Rotational constants A, B, C (GHz): 5.4271, 0.55244, 0.54751
Dipole moment mu (Debye): 0.1469
Isotropic polarizability alpha (Bohr^3): 97.81
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 2181.3111
Zero-point vibrational energy (Hartree): 0.204741
Internal energy at 0 K (Hartree): -351.133406
Internal energy at 298.15 K (Hartree): -351.122914
Enthalpy at 298.15 K (Hartree): -351.12197
Free energy at 298.15 K (Hartree): -351.171114
Heat capacity at 298.15 K (cal/mol K): 37.894
Atomization energy at 0 K (kcal/mol): -2201.700667724
Atomization energy at 298.15 K (kcal/mol): -2215.5592039891
Atomization enthalpy at 298.15 K (kcal/mol): -2228.600096027
Atomization free energy at 298.15 K (kcal/mol): -2049.621979047