Molecule SMILES: CCC(CC#C)C1CC1
Rotational constants A, B, C (GHz): 2.19794, 1.06172, 0.77695
Dipole moment mu (Debye): 0.7717
Isotropic polarizability alpha (Bohr^3): 91.77
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1540.3597
Zero-point vibrational energy (Hartree): 0.203677
Internal energy at 0 K (Hartree): -351.115809
Internal energy at 298.15 K (Hartree): -351.105365
Enthalpy at 298.15 K (Hartree): -351.104421
Free energy at 298.15 K (Hartree): -351.151494
Heat capacity at 298.15 K (cal/mol K): 38.978
Atomization energy at 0 K (kcal/mol): -2190.6583918511
Atomization energy at 298.15 K (kcal/mol): -2204.5470485481
Atomization enthalpy at 298.15 K (kcal/mol): -2217.587940586
Atomization free energy at 298.15 K (kcal/mol): -2037.3102524671