Molecule SMILES: CC#CC1CCCO1
Rotational constants A, B, C (GHz): 4.235, 1.13214, 1.10322
Dipole moment mu (Debye): 1.7284
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1186.2095
Zero-point vibrational energy (Hartree): 0.153791
Internal energy at 0 K (Hartree): -347.787061
Internal energy at 298.15 K (Hartree): -347.778326
Enthalpy at 298.15 K (Hartree): -347.777382
Free energy at 298.15 K (Hartree): -347.822827
Heat capacity at 298.15 K (cal/mol K): 29.903
Atomization energy at 0 K (kcal/mol): -1752.223501132
Atomization energy at 298.15 K (kcal/mol): -1762.7405519721
Atomization enthalpy at 298.15 K (kcal/mol): -1772.817091494
Atomization free energy at 298.15 K (kcal/mol): -1634.5392082541