Molecule SMILES: COC1CC(O)C1C#C
Rotational constants A, B, C (GHz): 2.43357, 1.3557, 0.99324
Dipole moment mu (Debye): 1.7331
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1228.8002
Zero-point vibrational energy (Hartree): 0.15679
Internal energy at 0 K (Hartree): -422.967317
Internal energy at 298.15 K (Hartree): -422.957744
Enthalpy at 298.15 K (Hartree): -422.9568
Free energy at 298.15 K (Hartree): -423.001751
Heat capacity at 298.15 K (cal/mol K): 35.467
Atomization energy at 0 K (kcal/mol): -1824.811859725
Atomization energy at 298.15 K (kcal/mol): -1835.691610767
Atomization enthalpy at 298.15 K (kcal/mol): -1846.360518785
Atomization free energy at 298.15 K (kcal/mol): -1696.9085827821