Molecule SMILES: C#CCOC1(CC1)CO
Rotational constants A, B, C (GHz): 2.65694, 0.99903, 0.8232
Dipole moment mu (Debye): 2.0096
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1432.3757
Zero-point vibrational energy (Hartree): 0.155914
Internal energy at 0 K (Hartree): -422.953965
Internal energy at 298.15 K (Hartree): -422.94403
Enthalpy at 298.15 K (Hartree): -422.943086
Free energy at 298.15 K (Hartree): -422.989841
Heat capacity at 298.15 K (cal/mol K): 36.2
Atomization energy at 0 K (kcal/mol): -1816.433359557
Atomization energy at 298.15 K (kcal/mol): -1827.085952341
Atomization enthalpy at 298.15 K (kcal/mol): -1837.754860359
Atomization free energy at 298.15 K (kcal/mol): -1689.434950592