Molecule SMILES: C#CCC1CC2OC2C1
Rotational constants A, B, C (GHz): 3.65725, 1.07431, 1.00915
Dipole moment mu (Debye): 2.0787
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1236.4129
Zero-point vibrational energy (Hartree): 0.159474
Internal energy at 0 K (Hartree): -385.854524
Internal energy at 298.15 K (Hartree): -385.846312
Enthalpy at 298.15 K (Hartree): -385.845368
Free energy at 298.15 K (Hartree): -385.88744
Heat capacity at 298.15 K (cal/mol K): 31.985
Atomization energy at 0 K (kcal/mol): -1890.7090898511
Atomization energy at 298.15 K (kcal/mol): -1902.4435081511
Atomization enthalpy at 298.15 K (kcal/mol): -1913.112416169
Atomization free energy at 298.15 K (kcal/mol): -1762.1092779181