Molecule SMILES: CCC(C)C1CC1C#C
Rotational constants A, B, C (GHz): 2.53337, 0.973, 0.85199
Dipole moment mu (Debye): 0.7942
Isotropic polarizability alpha (Bohr^3): 92.38
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1508.3988
Zero-point vibrational energy (Hartree): 0.203325
Internal energy at 0 K (Hartree): -351.121025
Internal energy at 298.15 K (Hartree): -351.110442
Enthalpy at 298.15 K (Hartree): -351.109498
Free energy at 298.15 K (Hartree): -351.156711
Heat capacity at 298.15 K (cal/mol K): 39.561
Atomization energy at 0 K (kcal/mol): -2193.931478795
Atomization energy at 298.15 K (kcal/mol): -2207.7329117411
Atomization enthalpy at 298.15 K (kcal/mol): -2220.773803779
Atomization free energy at 298.15 K (kcal/mol): -2040.58396692