Molecule SMILES: C#CCC1OCC11CC1
Rotational constants A, B, C (GHz): 2.50636, 1.36338, 0.9893
Dipole moment mu (Debye): 1.4563
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1219.7177
Zero-point vibrational energy (Hartree): 0.157712
Internal energy at 0 K (Hartree): -385.820793
Internal energy at 298.15 K (Hartree): -385.811912
Enthalpy at 298.15 K (Hartree): -385.810968
Free energy at 298.15 K (Hartree): -385.854737
Heat capacity at 298.15 K (cal/mol K): 33.461
Atomization energy at 0 K (kcal/mol): -1869.542583772
Atomization energy at 298.15 K (kcal/mol): -1880.8571985511
Atomization enthalpy at 298.15 K (kcal/mol): -1891.526106569
Atomization free energy at 298.15 K (kcal/mol): -1741.587851091