Molecule SMILES: COC1C(C#C)C1(C)O
Rotational constants A, B, C (GHz): 1.92467, 1.47733, 1.07295
Dipole moment mu (Debye): 0.7663
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1219.6311
Zero-point vibrational energy (Hartree): 0.154788
Internal energy at 0 K (Hartree): -422.964735
Internal energy at 298.15 K (Hartree): -422.954413
Enthalpy at 298.15 K (Hartree): -422.953469
Free energy at 298.15 K (Hartree): -422.999488
Heat capacity at 298.15 K (cal/mol K): 37.907
Atomization energy at 0 K (kcal/mol): -1823.1916314871
Atomization energy at 298.15 K (kcal/mol): -1833.601378288
Atomization enthalpy at 298.15 K (kcal/mol): -1844.270286306
Atomization free energy at 298.15 K (kcal/mol): -1695.488529915