Molecule SMILES: CC(C#C)C1CCCO1
Rotational constants A, B, C (GHz): 2.46478, 1.27896, 1.10857
Dipole moment mu (Debye): 1.4004
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1233.299
Zero-point vibrational energy (Hartree): 0.182049
Internal energy at 0 K (Hartree): -387.069948
Internal energy at 298.15 K (Hartree): -387.060519
Enthalpy at 298.15 K (Hartree): -387.059575
Free energy at 298.15 K (Hartree): -387.104488
Heat capacity at 298.15 K (cal/mol K): 35.259
Atomization energy at 0 K (kcal/mol): -2025.5469687531
Atomization energy at 298.15 K (kcal/mol): -2038.2948140881
Atomization enthalpy at 298.15 K (kcal/mol): -2050.149714116
Atomization free energy at 298.15 K (kcal/mol): -1884.5952696641