Molecule SMILES: CCC1(CCCO1)C#C
Rotational constants A, B, C (GHz): 2.22051, 1.42347, 1.17065
Dipole moment mu (Debye): 1.3859
Isotropic polarizability alpha (Bohr^3): 83.74
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1201.01
Zero-point vibrational energy (Hartree): 0.181529
Internal energy at 0 K (Hartree): -387.069775
Internal energy at 298.15 K (Hartree): -387.060191
Enthalpy at 298.15 K (Hartree): -387.059247
Free energy at 298.15 K (Hartree): -387.104897
Heat capacity at 298.15 K (cal/mol K): 35.851
Atomization energy at 0 K (kcal/mol): -2025.4384096961
Atomization energy at 298.15 K (kcal/mol): -2038.0889911361
Atomization enthalpy at 298.15 K (kcal/mol): -2049.943891164
Atomization free energy at 298.15 K (kcal/mol): -1884.8519208451